Molecule

ID:34510

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆ClN₃O
Molecular Mass
217.69584
Exact Mass
217.09818983
Charge
0
InChI
InChI=1S/C9H15N3O.ClH/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7;/h7H,1-6,10H2;1H
InChIKey
CVCUQGZIOLUFAE-UHFFFAOYSA-N
Canonic Smiles
NCc1onc(n1)C1CCCCC1.Cl
Isomeric Smiles
o1nc(nc1CN)C1CCCCC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.03799489
LogD (pH = 7.4)
1.3974502
Log P
1.5800612
Molar Refractivity
50.3011
Polarizability
19.058508
Polar Surface Area
64.94
Rotatable Bonds
2
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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