Molecule

ID:90355

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇ClN₂S
Molecular Mass
316.84828
Exact Mass
316.08009723
Charge
0
InChI
InChI=1S/C17H17ClN2S/c1-12-4-9-16-13(11-12)3-2-10-20(16)17(21)19-15-7-5-14(18)6-8-15/h4-9,11H,2-3,10H2,1H3,(H,19,21)
InChIKey
IFDZUGMVQVBCHR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)NC(=S)N1CCCc2c1ccc(c2)C
Isomeric Smiles
N1(CCCc2cc(ccc12)C)C(=S)Nc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
8.266752
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
5.473809
LogD (pH = 7.4)
5.4221015
Log P
5.474514
Molar Refractivity
94.9162
Polarizability
35.896355
Polar Surface Area
15.27
Rotatable Bonds
1
Lipinski's Rule of Five
false
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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