Molecule

ID:78601

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O
Molecular Mass
172.18332
Exact Mass
172.06366289
Charge
0
InChI
InChI=1S/C10H8N2O/c1-12-5-4-8-2-3-9(11-7-13)6-10(8)12/h2-6H,1H3
InChIKey
NNPKUXMSIKSIDR-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccc2c(c1)n(C)cc2
Isomeric Smiles
n1(C)ccc2c1cc(cc2)N=C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2052395
LogD (pH = 7.4)
2.2052395
Log P
2.2052395
Molar Refractivity
51.1132
Polarizability
19.60908
Polar Surface Area
34.36
Rotatable Bonds
1
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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