Molecule

ID:68104

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c1-4-2-6(8)5(3-9-4)7(10)11/h2-3H,1H3,(H2,8,9)(H,10,11)
InChIKey
WUSQVMYMTQCNAV-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(N)c(cn1)C(=O)O
Isomeric Smiles
C(=O)(c1c(cc(nc1)C)N)O
Calculated Properties
JChem
Acid pKa
3.4226143
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3121531
LogD (pH = 7.4)
-1.3216461
Log P
-1.3140486
Molar Refractivity
40.4492
Polarizability
14.708122
Polar Surface Area
76.21
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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