Molecule

ID:2694

General Information

Structure

MolImage

Molecular Formula

C₅H₄IN₅O

Molecular Mass

277.02263

Exact Mass

276.94605777

Charge

0

InChI

InChI=1S/C5H4IN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H4,7,8,9,10,11,12)

InChIKey

SXGFECRAKVVEJT-UHFFFAOYSA-N

Canonic Smiles

Ic1[nH]c2c(n1)c(=O)[nH]c(n2)N

Isomeric Smiles

Nc1nc2[nH]c(I)nc2c(=O)[nH]1

Calculated Properties

JChem

Acid pKa

6.6666775

H Acceptors

5

H Donor

2

LogD (pH = 5.5)

-0.12355995

LogD (pH = 7.4)

-0.3064462

Log P

-0.111522794

Molar Refractivity

49.9454

Polarizability

19.199148

Polar Surface Area

97.55

Rotatable Bonds

0

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.36

LOG S

-2.01

Solubility (Water)

2.72e+00 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