Molecule

ID:74569

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClN₃O₂S
Molecular Mass
311.78716
Exact Mass
311.04952538
Charge
0
InChI
InChI=1S/C13H14ClN3O2S/c14-11-3-1-10(2-4-11)12(19)15-13(20)17-7-5-16(9-18)6-8-17/h1-4,9H,5-8H2,(H,15,19,20)
InChIKey
SHKURZAEHROCEF-UHFFFAOYSA-N
Canonic Smiles
O=CN1CCN(CC1)C(=S)NC(=O)c1ccc(cc1)Cl
Isomeric Smiles
N(C(=S)N1CCN(CC1)C=O)C(=O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
13.915266
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4455019
LogD (pH = 7.4)
1.4455272
Log P
1.4455305
Molar Refractivity
81.7989
Polarizability
31.17004
Polar Surface Area
52.65
Rotatable Bonds
1
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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