Molecule

ID:1813

General Information

Structure

MolImage

Molecular Formula

C₃H₅N₅

Molecular Mass

111.1053

Exact Mass

111.05449519

Charge

0

InChI

InChI=1S/C3H5N5/c4-3(5)8-2-6-1-7-8/h1-2H,(H3,4,5)

InChIKey

CDIOIIJXUJXYPB-UHFFFAOYSA-N

Canonic Smiles

NC(=N)n1cncn1

Isomeric Smiles

NC(=N)n1cncn1

Calculated Properties

JChem

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

-3.6707034

LogD (pH = 7.4)

-2.7821257

Log P

-1.2954648

Molar Refractivity

50.0755

Polarizability

10.038326

Polar Surface Area

80.58

Rotatable Bonds

0

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.3

LOG S

-1.04

Solubility (Water)

1.35e+01 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