Molecule

ID:66614

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃O
Molecular Mass
213.66408
Exact Mass
213.0668897
Charge
0
InChI
InChI=1S/C9H12ClN3O/c10-8-1-4-11-9(12-8)13-5-2-7(14)3-6-13/h1,4,7,14H,2-3,5-6H2
InChIKey
ZIFNBFBGRRTLNQ-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1nccc(n1)Cl
Isomeric Smiles
N1(CCC(CC1)O)c1nc(ccn1)Cl
Calculated Properties
JChem
Acid pKa
15.177564
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9773559
LogD (pH = 7.4)
0.97882795
Log P
0.9788468
Molar Refractivity
56.6873
Polarizability
20.771423
Polar Surface Area
49.25
Rotatable Bonds
1
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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