Molecule

ID:43987

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c9-5-6(8(11)12)4-7-2-1-3-10-7/h1-4,10H,(H,11,12)/b6-4-
InChIKey
RVTZJVIKNDCLAC-XQRVVYSFSA-N
Canonic Smiles
N#C/C(=C/c1ccc[nH]1)/C(=O)O
Isomeric Smiles
c1cc[nH]c1/C=C(\C(=O)O)/C#N
Calculated Properties
JChem
Acid pKa
1.9860513
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.2729118
LogD (pH = 7.4)
-2.5760095
Log P
0.94783014
Molar Refractivity
42.7498
Polarizability
15.626985
Polar Surface Area
76.88
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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