Molecule

ID:75944

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃S
Molecular Mass
267.77766
Exact Mass
267.05969614
Charge
0
InChI
InChI=1S/C12H14ClN3S/c13-7-9-1-4-16(5-2-9)12-11-10(3-6-17-11)14-8-15-12/h3,6,8-9H,1-2,4-5,7H2
InChIKey
FWDQRROENFHLAI-UHFFFAOYSA-N
Canonic Smiles
ClCC1CCN(CC1)c1ncnc2c1scc2
Isomeric Smiles
s1c2c(ncnc2N2CCC(CC2)CCl)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.139899
LogD (pH = 7.4)
3.1472692
Log P
3.1473641
Molar Refractivity
72.0258
Polarizability
27.991463
Polar Surface Area
29.02
Rotatable Bonds
2
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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