Molecule

ID:122118

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄Cl₃N₃S
Molecular Mass
314.66226
Exact Mass
312.9974015
Charge
0
InChI
InChI=1S/C10H11N3S.3ClH/c11-4-3-9-7-14-10(13-9)8-2-1-5-12-6-8;;;/h1-2,5-7H,3-4,11H2;3*1H
InChIKey
CVKQXWGHGSVBIZ-UHFFFAOYSA-N
Canonic Smiles
NCCc1csc(n1)c1cccnc1.Cl.Cl.Cl
Isomeric Smiles
c1(nc(cs1)CCN)c1cnccc1.Cl.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.118002
LogD (pH = 7.4)
-1.1798745
Log P
0.8833895
Molar Refractivity
66.8617
Polarizability
22.608566
Polar Surface Area
51.8
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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