Molecule

ID:37833

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃O
Molecular Mass
253.72794
Exact Mass
253.09818983
Charge
0
InChI
InChI=1S/C12H15N3O.ClH/c1-9-3-5-10(6-4-9)12-14-11(15-16-12)7-8-13-2;/h3-6,13H,7-8H2,1-2H3;1H
InChIKey
FUQPJHJQBDDSPJ-UHFFFAOYSA-N
Canonic Smiles
CNCCc1noc(n1)c1ccc(cc1)C.Cl
Isomeric Smiles
n1oc(nc1CCNC)c1ccc(cc1)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7261053
LogD (pH = 7.4)
0.5478635
Log P
2.5299742
Molar Refractivity
74.275
Polarizability
24.449814
Polar Surface Area
50.95
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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