Molecule

ID:11701

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂ClN
Molecular Mass
145.62988
Exact Mass
145.06582707
Charge
0
InChI
InChI=1S/C7H11N.ClH/c1-3-5-7-8-6-4-2;/h4,8H,2,6-7H2,1H3;1H
InChIKey
LXJSIVRUGSJVHN-UHFFFAOYSA-N
Canonic Smiles
CC#CCNCC=C.Cl
Isomeric Smiles
C(#CC)CNCC=C.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.2233453
LogD (pH = 7.4)
0.43969792
Log P
1.6028845
Molar Refractivity
36.9371
Polarizability
13.848971
Polar Surface Area
12.03
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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