Molecule

ID:75622

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₃O
Molecular Mass
201.65338
Exact Mass
201.0668897
Charge
0
InChI
InChI=1S/C8H12ClN3O/c1-13-6-2-5-10-8-4-3-7(9)11-12-8/h3-4H,2,5-6H2,1H3,(H,10,12)
InChIKey
CPBNDYWWQHHHFQ-UHFFFAOYSA-N
Canonic Smiles
COCCCNc1ccc(nn1)Cl
Isomeric Smiles
n1nc(ccc1NCCCOC)Cl
Calculated Properties
JChem
Acid pKa
18.92766
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6799406
LogD (pH = 7.4)
0.68024135
Log P
0.68024516
Molar Refractivity
56.0467
Polarizability
19.730856
Polar Surface Area
47.04
Rotatable Bonds
5
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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