Molecule

ID:116001

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂O₂S
Molecular Mass
313.17036
Exact Mass
311.95681054
Charge
0
InChI
InChI=1S/C11H9BrN2O2S/c12-7-1-2-8-9(3-7)17-11(13-8)14-4-6(5-14)10(15)16/h1-3,6H,4-5H2,(H,15,16)
InChIKey
RQAWQUXBDOCKRC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C1)c1nc2c(s1)cc(cc2)Br
Isomeric Smiles
c1(N2CC(C2)C(=O)O)nc2c(s1)cc(cc2)Br
Calculated Properties
JChem
Acid pKa
3.8662329
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4788283
LogD (pH = 7.4)
-0.08640603
Log P
2.9748266
Molar Refractivity
67.5253
Polarizability
26.792192
Polar Surface Area
53.43
Rotatable Bonds
2
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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