Molecule

ID:43171

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₂
Molecular Mass
214.22
Exact Mass
214.07422757
Charge
0
InChI
InChI=1S/C12H10N2O2/c15-12(16)7-4-10-2-5-11(6-3-10)14-9-1-8-13-14/h1-9H,(H,15,16)/b7-4+
InChIKey
ATCGQJDBESLWCP-QPJJXVBHSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(cc1)n1cccn1
Isomeric Smiles
n1(nccc1)c1ccc(/C=C/C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.0075893
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7152315
LogD (pH = 7.4)
-0.9354017
Log P
2.2219048
Molar Refractivity
61.4216
Polarizability
23.26575
Polar Surface Area
55.12
Rotatable Bonds
3
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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