Molecule

ID:1434

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O₂
Molecular Mass
267.28262
Exact Mass
267.10077667
Charge
0
InChI
InChI=1S/C15H13N3O2/c16-12(15(19)20)8-11-6-5-10-4-3-9-2-1-7-17-13(9)14(10)18-11/h1-7,12H,8,16H2,(H,19,20)/t12-/m0/s1
InChIKey
LODBCIBKOKOGNL-LBPRGKRZSA-N
Canonic Smiles
OC(=O)[C@H](Cc1ccc2c(n1)c1ncccc1cc2)N
Isomeric Smiles
N[C@@H](Cc1ccc2ccc3c(nccc3)c2n1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.1422286
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.8774464
LogD (pH = 7.4)
-0.845193
Log P
-0.84268886
Molar Refractivity
72.3811
Polarizability
31.159063
Polar Surface Area
89.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.73
LOG S
-3.34
Solubility (Water)
1.21e-01 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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