Molecule

ID:120959

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₃O
Molecular Mass
267.75452
Exact Mass
267.11383989
Charge
0
InChI
InChI=1S/C13H17N3O.ClH/c1-9-13(14)10(2)16(15-9)8-11-4-6-12(17-3)7-5-11;/h4-7H,8,14H2,1-3H3;1H
InChIKey
DGFXDYRIPHKHLZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Cn1nc(c(c1C)N)C.Cl
Isomeric Smiles
n1(nc(c(c1C)N)C)Cc1ccc(cc1)OC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4689966
LogD (pH = 7.4)
1.4699017
Log P
1.4699132
Molar Refractivity
80.4788
Polarizability
25.665285
Polar Surface Area
53.07
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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