Molecule

ID:3762

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇Br₂NO₅S
Molecular Mass
531.21498
Exact Mass
528.91941765
Charge
0
InChI
InChI=1S/C19H17Br2NO5S/c1-4-15-17(18(23)10-7-13(20)19(24)14(21)8-10)12-6-5-11(9-16(12)27-15)28(25,26)22(2)3/h5-9,24H,4H2,1-3H3
InChIKey
FEYGJZKVMASWJB-UHFFFAOYSA-N
Canonic Smiles
CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)ccc(c2)S(=O)(=O)N(C)C
Isomeric Smiles
CCc1c(C(=O)c2cc(Br)c(O)c(Br)c2)c2c(o1)cc(cc2)S(=O)(=O)N(C)C
Calculated Properties
JChem
Acid pKa
5.1105084
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.072208
LogD (pH = 7.4)
2.7387528
Log P
4.6011286
Molar Refractivity
114.3261
Polarizability
45.26651
Polar Surface Area
87.82
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.45
LOG S
-4.61
Solubility (Water)
1.29e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation