Molecule
ID:122398
General Information
Molecular Formula
C₁₂H₁₀BrNO₂S
Molecular Mass
312.1823
Exact Mass
310.96156157
Charge
0
InChI
InChI=1S/C12H10BrNO2S/c13-6-7-14-11(15)10(17-12(14)16)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2/b10-8-
InChIKey
PKSATZYKCREYLY-NTMALXAHSA-N
Canonic Smiles
BrCCN1C(=O)S/C(=C\c2ccccc2)/C1=O
Isomeric Smiles
N1(C(=O)S/C(=C\c2ccccc2)/C1=O)CCBr
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9236202
LogD (pH = 7.4)
2.9236202
Log P
2.9236202
Molar Refractivity
73.4445
Polarizability
27.596912
Polar Surface Area
37.38
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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