Molecule

ID:35769

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₄O
Molecular Mass
264.71082
Exact Mass
264.07778874
Charge
0
InChI
InChI=1S/C12H13ClN4O/c13-10-3-1-9(2-4-10)11-15-12(18-16-11)17-7-5-14-6-8-17/h1-4,14H,5-8H2
InChIKey
JSUGHTIRFNMJLZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1noc(n1)N1CCNCC1
Isomeric Smiles
n1c(onc1c1ccc(cc1)Cl)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.13901746
LogD (pH = 7.4)
1.8408328
Log P
3.0227726
Molar Refractivity
81.5473
Polarizability
26.899475
Polar Surface Area
54.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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