Molecule

ID:58013

General Information
Structure
Molecular Formula
C₁₄H₁₁N₃O
Molecular Mass
237.25664
Exact Mass
237.09021199
Charge
0
InChI
InChI=1S/C14H11N3O/c18-14-10-12(11-6-2-1-3-7-11)16-17(14)13-8-4-5-9-15-13/h1-10,18H
InChIKey
GHSRLQHTSTVQNM-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(nn1c1ccccn1)c1ccccc1
Isomeric Smiles
n1(nc(cc1O)c1ccccc1)c1ncccc1
Calculated Properties
JChem
Acid pKa
6.325381
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1951382
LogD (pH = 7.4)
2.2219508
Log P
3.2546508
Molar Refractivity
68.5747
Polarizability
27.418291
Polar Surface Area
50.94
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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