Molecule

ID:4168

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃IN₄O₄
Molecular Mass
392.14979
Exact Mass
391.99815292
Charge
0
InChI
InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
InChIKey
WHSIXKUPQCKWBY-IOSLPCCCSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)I
Isomeric Smiles
OC[C@H]1O[C@@H](n2cc(c3c(ncnc23)N)I)[C@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
12.455637
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-1.3952887
LogD (pH = 7.4)
-0.40726894
Log P
-0.3495156
Molar Refractivity
78.7341
Polarizability
30.722075
Polar Surface Area
126.65
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.38
LOG S
-2.04
Solubility (Water)
3.61e+00 g/l
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