Molecule

ID:55462

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁Cl₂N₃S
Molecular Mass
240.15334
Exact Mass
239.00507373
Charge
0
InChI
InChI=1S/C7H9N3S.2ClH/c1-5(8)6-4-10-2-3-11-7(10)9-6;;/h2-5H,8H2,1H3;2*1H
InChIKey
YTGHEXVLUUDAIR-UHFFFAOYSA-N
Canonic Smiles
CC(c1nc2n(c1)ccs2)N.Cl.Cl
Isomeric Smiles
Cl.Cl.NC(C)c1nc2sccn2c1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.3360229
LogD (pH = 7.4)
-0.6400107
Log P
0.6491
Molar Refractivity
55.9575
Polarizability
17.18628
Polar Surface Area
43.32
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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