Molecule

ID:38138

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClN₃O
Molecular Mass
265.73864
Exact Mass
265.09818983
Charge
0
InChI
InChI=1S/C13H15N3O.ClH/c1-2-5-10(6-3-1)12-15-13(17-16-12)11-7-4-8-14-9-11;/h1-3,5-6,11,14H,4,7-9H2;1H
InChIKey
DGTWLJMHHBFHCF-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CN1)c1onc(n1)c1ccccc1.Cl
Isomeric Smiles
o1c(C2CNCCC2)nc(n1)c1ccccc1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7143699
LogD (pH = 7.4)
0.62356013
Log P
2.5191483
Molar Refractivity
76.8035
Polarizability
25.639252
Polar Surface Area
50.95
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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