Molecule

ID:13097

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄ClN₃O₂
Molecular Mass
303.74356
Exact Mass
303.07745438
Charge
0
InChI
InChI=1S/C15H13N3O2.ClH/c16-11-7-5-10(6-8-11)15(19)20-9-14-17-12-3-1-2-4-13(12)18-14;/h1-8H,9,16H2,(H,17,18);1H
InChIKey
HPVJGYKFZHAXDW-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)C(=O)OCc1nc2c([nH]1)cccc2.Cl
Isomeric Smiles
C(=O)(c1ccc(cc1)N)OCc1nc2c([nH]1)cccc2.Cl
Calculated Properties
JChem
Acid pKa
11.170997
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1615393
LogD (pH = 7.4)
2.2306678
Log P
2.2316945
Molar Refractivity
75.6338
Polarizability
29.79823
Polar Surface Area
81.0
Rotatable Bonds
4
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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