Molecule

ID:76337

General Information
Structure
Molecular Formula
C₁₁H₈N₂O₂
Molecular Mass
200.19342
Exact Mass
200.05857751
Charge
0
InChI
InChI=1S/C11H8N2O2/c14-8-9-2-1-3-10(6-9)15-11-7-12-4-5-13-11/h1-8H
InChIKey
XBVLRDWQVHJLHH-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1)Oc1cnccn1
Isomeric Smiles
n1ccncc1Oc1cccc(c1)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3451464
LogD (pH = 7.4)
1.345148
Log P
1.345148
Molar Refractivity
54.8825
Polarizability
20.764805
Polar Surface Area
52.08
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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