Molecule

ID:72752

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈ClN₃O₂S
Molecular Mass
327.82962
Exact Mass
327.08082551
Charge
0
InChI
InChI=1S/C14H17N3O2S.ClH/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14;/h1,3-5,7,11,15H,2,6,8-10H2;1H
InChIKey
LFVPBERIVUNMGV-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(c1cccc2c1ccnc2)N1CCNCCC1.Cl
Isomeric Smiles
c1c2c(c(cc1)S(=O)(=O)N1CCNCCC1)ccnc2.Cl
Calculated Properties
JChem
LogD (pH = 7.4)
-0.40
LogD (pH = 5.5)
-2.14
Log P
0.32
Rotatable Bonds
1
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
8.04
Polar Surface Area
62.30
Polarizability
29.82
Molar Refractivity
77.92
LOG S
-2.34
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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