Molecule

ID:116236

General Information
Structure
Molecular Formula
C₁₁H₁₂FN₃S
Molecular Mass
237.2964832
Exact Mass
237.07359662
Charge
0
InChI
InChI=1S/C11H12FN3S/c12-8-1-2-9-10(7-8)16-11(14-9)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2
InChIKey
SAAAUUMNBLXAFT-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)sc(n2)N1CCNCC1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)F)N1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.39254013
LogD (pH = 7.4)
1.2227193
Log P
2.5125391
Molar Refractivity
62.0024
Polarizability
24.56915
Polar Surface Area
28.16
Rotatable Bonds
1
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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