Molecule

ID:4485

General Information
Structure
Molecular Formula
C₁₉H₂₀BrNO₅S
Molecular Mass
454.3348
Exact Mass
453.02455575
Charge
0
InChI
InChI=1S/C19H20BrNO5S/c20-15-16(26-10-14(22)23)18(19(24)25)27-17(15)11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h4-5,8-9,12,21H,1-3,6-7,10H2,(H,22,23)(H,24,25)
InChIKey
RXDVFLTWXCTCEX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1c(Br)c(sc1C(=O)O)c1cccc(c1)NC1CCCCC1
Isomeric Smiles
s1c(c(c(c1c1cc(ccc1)NC1CCCCC1)Br)OCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.065663
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.2129021
LogD (pH = 7.4)
-1.7386199
Log P
2.9265
Molar Refractivity
106.503
Polarizability
41.49727
Polar Surface Area
95.86
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.52
LOG S
-5.7
Solubility (Water)
9.01e-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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