Molecule

ID:3295

General Information

Structure

Molecular Formula

C₄H₁₁N₃O

Molecular Mass

117.14964

Exact Mass

117.09021199

Charge

0

InChI

InChI=1S/C4H11N3O/c5-4(6)7-2-1-3-8/h8H,1-3H2,(H4,5,6,7)

InChIKey

JDXXTKLHHZMVIO-UHFFFAOYSA-N

Canonic Smiles

NC(=N)NCCCO

Isomeric Smiles

NC(=N)NCCCO

Calculated Properties

JChem

Acid pKa

15.933216

H Acceptors

4

H Donor

4

LogD (pH = 5.5)

-4.004822

LogD (pH = 7.4)

-4.004119

Log P

-1.5893719

Molar Refractivity

41.7911

Polarizability

11.758041

Polar Surface Area

82.13

Rotatable Bonds

3

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.74

LOG S

0.15

Solubility (Water)

2.19e+02 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