Molecule

ID:101033

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃ClN₂O
Molecular Mass
176.64392
Exact Mass
176.07164073
Charge
0
InChI
InChI=1S/C7H12N2O.ClH/c10-8-7-5-9-3-1-6(7)2-4-9;/h6,10H,1-5H2;1H/b8-7+;
InChIKey
CSKIUBQPEHEMAN-USRGLUTNSA-N
Canonic Smiles
O/N=C/1\CN2CCC1CC2.Cl
Isomeric Smiles
C\1(=N/O)/CN2CCC1CC2.Cl
Calculated Properties
JChem
Acid pKa
11.488943
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.9560947
LogD (pH = 7.4)
-1.4268643
Log P
0.30371445
Molar Refractivity
39.1837
Polarizability
15.115832
Polar Surface Area
35.83
Rotatable Bonds
0
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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