Molecule

ID:116121

General Information
Structure
Molecular Formula
C₁₁H₁₄ClN₃S
Molecular Mass
255.76696
Exact Mass
255.05969614
Charge
0
InChI
InChI=1S/C11H14ClN3S/c1-15(2)6-5-13-11-14-9-4-3-8(12)7-10(9)16-11/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKey
FCKIXSHRWVIJJU-UHFFFAOYSA-N
Canonic Smiles
CN(CCNc1nc2c(s1)cc(cc2)Cl)C
Isomeric Smiles
c1(nc2c(s1)cc(cc2)Cl)NCCN(C)C
Calculated Properties
JChem
Acid pKa
15.084308
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.07308387
LogD (pH = 7.4)
1.6557319
Log P
2.8931892
Molar Refractivity
69.6197
Polarizability
27.504536
Polar Surface Area
28.16
Rotatable Bonds
4
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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