Molecule

ID:80949

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅Cl₂N₃S
Molecular Mass
304.2386
Exact Mass
303.03637386
Charge
0
InChI
InChI=1S/C12H15ClN3S.ClH/c1-16(2,14)7-11-8-17-12(15-11)9-3-5-10(13)6-4-9;/h3-6,8H,7,14H2,1-2H3;1H/q+1;/p-1
InChIKey
PSMDPOIVAIJXHA-UHFFFAOYSA-M
Canonic Smiles
Clc1ccc(cc1)c1scc(n1)C[N+](N)(C)C.[Cl-]
Isomeric Smiles
n1c(c2ccc(cc2)Cl)scc1C[N+](N)(C)C.[Cl-]
Calculated Properties
JChem
Acid pKa
14.769805
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.41416955
LogD (pH = 7.4)
-0.4141471
Log P
-0.4141469
Molar Refractivity
85.0794
Polarizability
28.652645
Polar Surface Area
38.91
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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