Molecule

ID:4940

General Information
Structure
Molecular Formula
C₂₀H₁₆BrNO₅S
Molecular Mass
462.31374
Exact Mass
460.99325562
Charge
0
InChI
InChI=1S/C20H16BrNO5S/c21-16-17(27-11-15(23)24)19(20(25)26)28-18(16)13-7-4-8-14(9-13)22-10-12-5-2-1-3-6-12/h1-9,22H,10-11H2,(H,23,24)(H,25,26)
InChIKey
XEQPGVUGYAUMSA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1c(Br)c(sc1C(=O)O)c1cccc(c1)NCc1ccccc1
Isomeric Smiles
s1c(c(c(c1c1cc(ccc1)NCc1ccccc1)Br)OCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9338613
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.0135515
LogD (pH = 7.4)
-1.8472953
Log P
3.615282
Molar Refractivity
110.1014
Polarizability
42.562263
Polar Surface Area
95.86
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.3
LOG S
-5.73
Solubility (Water)
8.68e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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