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bis(2-(1-methylcarbamimidamido)acetic acid); sulfuric acid
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ChemBase ID:
153365
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Molecular Formular:
C8H20N6O8S
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Molecular Mass:
360.3448
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Monoisotopic Mass:
360.10633263
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SMILES and InChIs
SMILES:
CN(CC(=O)O)C(=N)N.CN(CC(=O)O)C(=N)N.OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)O.OC(=O)CN(C(=N)N)C.OC(=O)CN(C(=N)N)C
InChI:
InChI=1S/2C4H9N3O2.H2O4S/c2*1-7(4(5)6)2-3(8)9;1-5(2,3)4/h2*2H2,1H3,(H3,5,6)(H,8,9);(H2,1,2,3,4)
InChIKey:
NFWOMGOXOHCLNA-UHFFFAOYSA-N
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Cite this record
CBID:153365 http://www.chembase.cn/molecule-153365.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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bis(2-(1-methylcarbamimidamido)acetic acid); sulfuric acid
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IUPAC Traditional name
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bis(creatine); sulfuric acid
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Synonyms
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N-Amidinosarcosine
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(α-Methylguanido)acetic acid
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Creatine hemisulfate salt
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α-甲胍乙酸
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肌酸 半硫酸盐
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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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3.501029
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-2.8677905
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LogD (pH = 7.4)
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-2.8642461
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Log P
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-2.864224
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Molar Refractivity
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42.0127 cm3
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Polarizability
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11.747328 Å3
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Polar Surface Area
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90.41 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent