Molecule

ID:32253

General Information
Structure
Molecular Formula
C₁₄H₁₇BrN₂O₃S
Molecular Mass
373.26538
Exact Mass
372.01432541
Charge
0
InChI
InChI=1S/C14H17BrN2O3S/c1-3-9-17(10-4-2)21(19,20)13-7-5-12(6-8-13)16-14(18)11-15/h3-8H,1-2,9-11H2,(H,16,18)
InChIKey
FHJFEJCDNRKCBZ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC=C)CC=C
Isomeric Smiles
S(=O)(=O)(c1ccc(NC(=O)CBr)cc1)N(CC=C)CC=C
Calculated Properties
JChem
Acid pKa
12.877903
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4496777
LogD (pH = 7.4)
2.4496765
Log P
2.4496777
Molar Refractivity
88.9344
Polarizability
33.797207
Polar Surface Area
66.48
Rotatable Bonds
7
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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