Molecule

ID:115348

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁NO₅S₂
Molecular Mass
361.39224
Exact Mass
361.00786446
Charge
0
InChI
InChI=1S/C16H11NO5S2/c18-15(19)13-4-2-10(22-13)6-23-16-17-11(7-24-16)9-1-3-12-14(5-9)21-8-20-12/h1-5,7H,6,8H2,(H,18,19)
InChIKey
KHTJKBYMTRWMCX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)CSc1scc(n1)c1ccc2c(c1)OCO2
Isomeric Smiles
n1c(scc1c1cc2c(OCO2)cc1)SCc1oc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.1162581
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.346689
LogD (pH = 7.4)
0.24418975
Log P
3.7034333
Molar Refractivity
88.3701
Polarizability
35.28376
Polar Surface Area
81.79
Rotatable Bonds
5
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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