Molecule

ID:5908

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃IN₂O₃S
Molecular Mass
452.26619
Exact Mass
451.96916129
Charge
0
InChI
InChI=1S/C17H13IN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
InChIKey
CYYIBMGIJWXZEP-UHFFFAOYSA-N
Canonic Smiles
S=C(Nc1ccc(cc1)I)OCCN1C(=O)c2c(C1=O)cccc2
Isomeric Smiles
c1cc(I)ccc1NC(=S)OCCN1C(=O)c2ccccc2C1=O
Calculated Properties
JChem
Acid pKa
10.875506
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.394634
LogD (pH = 7.4)
4.3944974
Log P
4.3946357
Molar Refractivity
106.1405
Polarizability
39.637802
Polar Surface Area
58.64
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.38
LOG S
-5.25
Solubility (Water)
2.54e-03 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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