Molecule

ID:91030

General Information
Structure
Molecular Formula
C₈H₁₂IN₃O₄S
Molecular Mass
373.16805
Exact Mass
372.95932488
Charge
0
InChI
InChI=1S/C8H10IN3.H2O4S/c9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)
InChIKey
NMHJRGCKGFRFAQ-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.NC(=N)NCc1cccc(c1)I
Isomeric Smiles
N(Cc1cc(ccc1)I)C(=N)N.S(=O)(=O)(O)O
Calculated Properties
JChem
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.7212071
LogD (pH = 7.4)
-0.7162314
Log P
1.694188
Molar Refractivity
68.6085
Polarizability
22.160864
Polar Surface Area
61.9
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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