Molecule

ID:79602

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂IN₃O₄S
Molecular Mass
373.16805
Exact Mass
372.95932488
Charge
0
InChI
InChI=1S/C8H12IN3O4S/c1-3-17(15,16)5-4-11-6(2)10-8(7(11)9)12(13)14/h3-5H2,1-2H3
InChIKey
DAQQNSOGJTTXBA-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)CCn1c(C)nc(c1I)[N+](=O)[O-]
Isomeric Smiles
n1c(C)n(c(c1[N+](=O)[O-])I)CCS(=O)(=O)CC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.0794717
LogD (pH = 7.4)
1.079472
Log P
1.079472
Molar Refractivity
70.3828
Polarizability
28.007265
Polar Surface Area
97.78
Rotatable Bonds
5
Lipinski's Rule of Five
true
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
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References
Bioactivity
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