Molecule

ID:116251

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃S
Molecular Mass
267.77766
Exact Mass
267.05969614
Charge
0
InChI
InChI=1S/C12H14ClN3S/c1-8-9(13)2-3-10-11(8)15-12(17-10)16-6-4-14-5-7-16/h2-3,14H,4-7H2,1H3
InChIKey
YNNTVTOIQQQNKN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1C)nc(s2)N1CCNCC1
Isomeric Smiles
c1(nc2c(s1)ccc(c2C)Cl)N1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.57477736
LogD (pH = 7.4)
2.184469
Log P
3.4873033
Molar Refractivity
71.632
Polarizability
28.539522
Polar Surface Area
28.16
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
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Molecule Details
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References
Bioactivity
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