Molecule

ID:116729

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅BrN₂S
Molecular Mass
311.2406
Exact Mass
310.01393149
Charge
0
InChI
InChI=1S/C13H15BrN2S/c1-9(2)8-16-12(7-15-13(16)17)10-3-5-11(14)6-4-10/h3-7,9H,8H2,1-2H3,(H,15,17)
InChIKey
AWLKTAVLOGNGLF-UHFFFAOYSA-N
Canonic Smiles
CC(Cn1c(S)ncc1c1ccc(cc1)Br)C
Isomeric Smiles
n1(c(cnc1S)c1ccc(cc1)Br)CC(C)C
Calculated Properties
JChem
Acid pKa
7.8436685
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.3206224
LogD (pH = 7.4)
4.3066206
Log P
4.4361916
Molar Refractivity
77.7733
Polarizability
31.091307
Polar Surface Area
17.82
Rotatable Bonds
3
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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