Molecule

ID:55602

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂ClNS
Molecular Mass
177.69488
Exact Mass
177.03789807
Charge
0
InChI
InChI=1S/C7H11NS.ClH/c1-8-5-4-7-3-2-6-9-7;/h2-3,6,8H,4-5H2,1H3;1H
InChIKey
NOMFAJZXBVGYGS-UHFFFAOYSA-N
Canonic Smiles
CNCCc1cccs1.Cl
Isomeric Smiles
s1c(ccc1)CCNC.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.4830083
LogD (pH = 7.4)
-0.74075335
Log P
1.7331372
Molar Refractivity
41.0613
Polarizability
15.9457035
Polar Surface Area
12.03
Rotatable Bonds
3
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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