Molecule

ID:62602

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃O
Molecular Mass
253.72794
Exact Mass
253.09818983
Charge
0
InChI
InChI=1S/C12H16ClN3O/c1-9(17)16-4-2-3-10(8-16)5-11-6-14-7-12(13)15-11/h6-7,10H,2-5,8H2,1H3
InChIKey
SCDNWTSNAYXAIN-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCCC(C1)Cc1cncc(n1)Cl
Isomeric Smiles
N1(C(=O)C)CC(Cc2nc(Cl)cnc2)CCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.4735665
LogD (pH = 7.4)
0.47356835
Log P
0.47356835
Molar Refractivity
66.6974
Polarizability
25.725292
Polar Surface Area
46.09
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
No Data Available
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Molecule Details
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References
Bioactivity
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