Molecule

ID:58078

General Information

Structure

MolImage

Molecular Formula

C₃H₆N₄O

Molecular Mass

114.10594

Exact Mass

114.05416083

Charge

0

InChI

InChI=1S/C3H6N4O/c1-5-3(8)2-6-7-4/h2H2,1H3,(H,5,8)

InChIKey

AKGIDMWPOLTCLT-UHFFFAOYSA-N

Canonic Smiles

[N-]=[N+]=NCC(=O)NC

Isomeric Smiles

CNC(=O)CN=[N+]=[N-]

Calculated Properties

JChem

Acid pKa

4.6508803

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-0.91756153

LogD (pH = 7.4)

-0.91756153

Log P

-0.80351585

Molar Refractivity

27.3573

Polarizability

9.864193

Polar Surface Area

58.53

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity