Molecule

ID:118057

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c8-6(7(10)11)5-2-1-3-9-4-5/h1-4,6H,8H2,(H,10,11)
InChIKey
WJKDJKGHCRHSLB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1cccnc1)N
Isomeric Smiles
C(=O)(C(c1cnccc1)N)O
Calculated Properties
JChem
Acid pKa
1.4429586
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.69299
LogD (pH = 7.4)
-2.7191427
Log P
-2.6923592
Molar Refractivity
38.2044
Polarizability
15.170512
Polar Surface Area
76.21
Rotatable Bonds
2
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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