Molecule

ID:62574

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃O₂S
Molecular Mass
301.79234
Exact Mass
301.06517545
Charge
0
InChI
InChI=1S/C12H15N3O2S.ClH/c16-18(17)11-6-2-1-5-10(11)14-12(15-18)9-4-3-7-13-8-9;/h1-2,5-6,9,13H,3-4,7-8H2,(H,14,15);1H
InChIKey
LUTMPYPLHXLDCI-UHFFFAOYSA-N
Canonic Smiles
O=S1(=O)NC(=Nc2c1cccc2)C1CCCNC1.Cl
Isomeric Smiles
S1(=O)(=O)NC(=Nc2c1cccc2)C1CNCCC1.Cl
Calculated Properties
JChem
Acid pKa
7.285193
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.9189461
LogD (pH = 7.4)
-0.5172243
Log P
-0.34542102
Molar Refractivity
70.747
Polarizability
27.442734
Polar Surface Area
70.56
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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