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3-[(2S)-2-amino-5-carbamimidamidopentanamido]propanoic acid hydrochloride
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ChemBase ID:
131570
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Molecular Formular:
C9H20ClN5O3
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Molecular Mass:
281.7398
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Monoisotopic Mass:
281.12546721
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SMILES and InChIs
SMILES:
C(C[C@@H](C(=O)NCCC(=O)O)N)CNC(=N)N.Cl
Canonical SMILES:
NC(=N)NCCC[C@@H](C(=O)NCCC(=O)O)N.Cl
InChI:
InChI=1S/C9H19N5O3.ClH/c10-6(2-1-4-14-9(11)12)8(17)13-5-3-7(15)16;/h6H,1-5,10H2,(H,13,17)(H,15,16)(H4,11,12,14);1H/t6-;/m0./s1
InChIKey:
FIOGKBNTZVYASN-RGMNGODLSA-N
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Cite this record
CBID:131570 http://www.chembase.cn/molecule-131570.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[(2S)-2-amino-5-carbamimidamidopentanamido]propanoic acid hydrochloride
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IUPAC Traditional name
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3-[(2S)-2-amino-5-carbamimidamidopentanamido]propanoic acid hydrochloride
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Synonyms
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.0854692
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H Acceptors
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7
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H Donor
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6
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LogD (pH = 5.5)
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-6.4482503
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LogD (pH = 7.4)
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-4.743433
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Log P
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-4.0097117
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Molar Refractivity
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71.426 cm3
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Polarizability
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23.677885 Å3
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Polar Surface Area
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154.32 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
German water hazard class
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3
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Show
data source
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Storage Temperature
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-20°C
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent