Molecule

ID:123775

General Information
Structure
Molecular Formula
C₁₃H₁₄ClN₃O
Molecular Mass
263.72276
Exact Mass
263.08253976
Charge
0
InChI
InChI=1S/C13H13N3O.ClH/c14-12-6-2-1-5-11(12)13(17)16-9-10-4-3-7-15-8-10;/h1-8H,9,14H2,(H,16,17);1H
InChIKey
HDJXPLVXGXCCGR-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1N)NCc1cccnc1.Cl
Isomeric Smiles
c1(C(=O)NCc2cnccc2)c(N)cccc1.Cl
Calculated Properties
JChem
Acid pKa
15.314349
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3022143
LogD (pH = 7.4)
1.3744146
Log P
1.3754369
Molar Refractivity
67.1892
Polarizability
24.832932
Polar Surface Area
68.01
Rotatable Bonds
3
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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