Molecule

ID:60835

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃ClN₄O
Molecular Mass
300.74292
Exact Mass
300.07778874
Charge
0
InChI
InChI=1S/C15H13ClN4O/c1-9-7-10(2)18-15(17-9)20-14(21)8-13(19-20)11-3-5-12(16)6-4-11/h3-8,21H,1-2H3
InChIKey
AXZVGHASBLDTHQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1nn(c(c1)O)c1nc(C)cc(n1)C
Isomeric Smiles
n1(c2nc(cc(n2)C)C)nc(cc1O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
6.157564
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.4151375
LogD (pH = 7.4)
2.3450768
Log P
3.4999263
Molar Refractivity
81.0162
Polarizability
31.89927
Polar Surface Area
63.83
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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