Molecule

ID:3281

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂N₂O
Molecular Mass
272.30068
Exact Mass
272.09496301
Charge
0
InChI
InChI=1S/C18H12N2O/c21-15-4-1-12(2-5-15)14-9-16-17-11-19-8-7-13(17)3-6-18(16)20-10-14/h1-11,21H
InChIKey
IUSSGTWHFMSCOY-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1cnc2c(c1)c1cnccc1cc2
Isomeric Smiles
c12c(ccnc1)ccc1c2cc(cn1)c1ccc(cc1)O
Calculated Properties
JChem
LogD (pH = 7.4)
3.24
LogD (pH = 5.5)
3.15
Log P
3.25
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.77
Polar Surface Area
46.01
Polarizability
29.61
Molar Refractivity
81.39
LOG S
-4.72
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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