Molecule

ID:101536

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O
Molecular Mass
172.18332
Exact Mass
172.06366289
Charge
0
InChI
InChI=1S/C10H8N2O/c13-8-10-11-6-7-12(10)9-4-2-1-3-5-9/h1-8H
InChIKey
VJDRBJPZIHUDNE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1nccn1c1ccccc1
Isomeric Smiles
n1(c(ncc1)C=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7962037
LogD (pH = 7.4)
1.80627
Log P
1.8064
Molar Refractivity
60.0544
Polarizability
19.321636
Polar Surface Area
34.89
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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