Molecule

ID:1903

General Information

Structure

MolImage

Molecular Formula

C₄H₁₁N₃O

Molecular Mass

117.14964

Exact Mass

117.09021199

Charge

0

InChI

InChI=1S/C4H11N3O/c1-3(2)6-4(5)7-8/h3,8H,1-2H3,(H3,5,6,7)

InChIKey

OITVEDMMUMUWTL-UHFFFAOYSA-N

Canonic Smiles

ONC(=N)NC(C)C

Isomeric Smiles

CC(C)NC(=N)NO

Calculated Properties

JChem

Acid pKa

14.819669

H Acceptors

4

H Donor

4

LogD (pH = 5.5)

-2.5390484

LogD (pH = 7.4)

-2.4940355

Log P

-0.12419503

Molar Refractivity

52.0582

Polarizability

11.758041

Polar Surface Area

68.14

Rotatable Bonds

1

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.48

LOG S

-1.4

Solubility (Water)

4.64e+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