Molecule

ID:132164

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅IN₂O₄S
Molecular Mass
434.24937
Exact Mass
433.97972597
Charge
0
InChI
InChI=1S/C14H15IN2O4S/c15-9-13(18)17-8-7-16-11-5-1-3-10-4-2-6-12(14(10)11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)
InChIKey
ZDIHEEHLFMMPKM-UHFFFAOYSA-N
Canonic Smiles
ICC(=O)NCCNc1cccc2c1c(ccc2)S(=O)(=O)O
Isomeric Smiles
c1cc2cccc(c2c(c1)NCCNC(=O)CI)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-2.1854463
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.60194427
LogD (pH = 7.4)
-0.7895423
Log P
1.0491902
Molar Refractivity
93.8019
Polarizability
37.15526
Polar Surface Area
95.5
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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