Molecule

ID:48736

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇ClN₂O
Molecular Mass
204.69708
Exact Mass
204.10294085
Charge
0
InChI
InChI=1S/C9H16N2O.ClH/c1-4-6-11(7-5-2)9(12)8(3)10;/h4-5,8H,1-2,6-7,10H2,3H3;1H
InChIKey
OKJHSCNLOOBULY-UHFFFAOYSA-N
Canonic Smiles
C=CCN(C(=O)C(N)C)CC=C.Cl
Isomeric Smiles
C(=O)(N(CC=C)CC=C)C(N)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.1255293
LogD (pH = 7.4)
-0.49574545
Log P
0.5241979
Molar Refractivity
50.4383
Polarizability
19.561153
Polar Surface Area
46.33
Rotatable Bonds
5
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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