Molecule

ID:42972

General Information
Structure
MolImage
Molecular Formula
C₆H₈IN₃O
Molecular Mass
265.05169
Exact Mass
264.97120989
Charge
0
InChI
InChI=1S/C6H8IN3O/c1-3-9-5(8-2)4(7)6(11)10-3/h1-2H3,(H2,8,9,10,11)
InChIKey
ZNZVGGHTNYVXPV-UHFFFAOYSA-N
Canonic Smiles
CNc1nc(C)nc(c1I)O
Isomeric Smiles
c1(c(nc(nc1O)C)NC)I
Calculated Properties
JChem
Acid pKa
11.344211
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9705095
LogD (pH = 7.4)
1.9705809
Log P
1.9706305
Molar Refractivity
53.5109
Polarizability
19.312677
Polar Surface Area
58.04
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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