Molecule

ID:69128

General Information
Structure
MolImage
Molecular Formula
C₇H₁₅ClN₂O
Molecular Mass
178.6598
Exact Mass
178.08729079
Charge
0
InChI
InChI=1S/C7H14N2O.ClH/c1-6(2)7(10)9-5-3-4-8;/h1,3-5,8H2,2H3,(H,9,10);1H
InChIKey
XHIRWEVPYCTARV-UHFFFAOYSA-N
Canonic Smiles
CC(=C)C(=O)NCCCN.Cl
Isomeric Smiles
C(=O)(C(=C)C)NCCCN.Cl
Calculated Properties
JChem
Acid pKa
16.354673
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.4003286
LogD (pH = 7.4)
-2.6762362
Log P
-0.39179283
Molar Refractivity
41.1826
Polarizability
16.115206
Polar Surface Area
55.12
Rotatable Bonds
4
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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