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2-[(3-{[3-(1H-imidazol-1-yl)propyl]carbamoyl}phenyl)amino]acetic acid

ChemBase ID: 341489
Molecular Formular: C15H18N4O3
Molecular Mass: 302.32842
Monoisotopic Mass: 302.13789046
SMILES and InChIs

SMILES:
n1cn(cc1)CCCNC(=O)c1cc(NCC(=O)O)ccc1
Canonical SMILES:
OC(=O)CNc1cccc(c1)C(=O)NCCCn1cncc1
InChI:
InChI=1S/C15H18N4O3/c20-14(21)10-18-13-4-1-3-12(9-13)15(22)17-5-2-7-19-8-6-16-11-19/h1,3-4,6,8-9,11,18H,2,5,7,10H2,(H,17,22)(H,20,21)
InChIKey:
JYVBXAAJHSAXTA-UHFFFAOYSA-N

Cite this record

CBID:341489 http://www.chembase.cn/molecule-341489.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3-{[3-(1H-imidazol-1-yl)propyl]carbamoyl}phenyl)amino]acetic acid
IUPAC Traditional name
[(3-{[3-(imidazol-1-yl)propyl]carbamoyl}phenyl)amino]acetic acid
Synonyms
{[3-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)phenyl]amino}acetic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 2.3219507  H Acceptors
H Donor LogD (pH = 5.5) -0.9238004 
LogD (pH = 7.4) -1.5545005  Log P -0.9248595 
Molar Refractivity 83.1174 cm3 Polarizability 30.47691 Å3
Polar Surface Area 96.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.43  LOG S -1.77 
Polar Surface Area 96.25 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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