Molecule

ID:38013

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃ClN₂O
Molecular Mass
164.63322
Exact Mass
164.07164073
Charge
0
InChI
InChI=1S/C6H12N2O.ClH/c1-2-5-3-6(4-7)9-8-5;/h6H,2-4,7H2,1H3;1H
InChIKey
LDDPLKQLABUGHJ-UHFFFAOYSA-N
Canonic Smiles
NCC1ON=C(C1)CC.Cl
Isomeric Smiles
N1=C(CC(O1)CN)CC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.5541806
LogD (pH = 7.4)
-1.3754052
Log P
0.39538118
Molar Refractivity
34.886
Polarizability
14.000937
Polar Surface Area
47.61
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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