Molecule

ID:2199

General Information
Structure
Molecular Formula
C₁₅H₁₃N₃O
Molecular Mass
251.28322
Exact Mass
251.10586205
Charge
0
InChI
InChI=1S/C15H13N3O/c16-15(17)9-5-6-12-10(7-9)8-13(18-12)11-3-1-2-4-14(11)19/h1-8,18-19H,(H3,16,17)
InChIKey
JPGNPKIYCTXJPG-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1c1cc2c([nH]1)ccc(c2)C(=N)N
Isomeric Smiles
c1(ccc2c(c1)cc([nH]2)c1ccccc1O)C(=N)N
Calculated Properties
JChem
Acid pKa
9.640586
H Acceptors
3
H Donor
4
LogD (pH = 5.5)
-0.1554213
LogD (pH = 7.4)
0.0743074
Log P
1.7667288
Molar Refractivity
85.8116
Polarizability
30.872961
Polar Surface Area
85.89
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.79
LOG S
-4.11
Solubility (Water)
2.25e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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