Molecule

ID:31319

General Information

Structure

Molecular Formula

C₇H₁₀N₂O₂

Molecular Mass

154.1665

Exact Mass

154.07422757

Charge

0

InChI

InChI=1S/C7H10N2O2/c1-2-3-9-5-6(4-8-9)7(10)11/h4-5H,2-3H2,1H3,(H,10,11)

InChIKey

VLQMAVVBCYNBQC-UHFFFAOYSA-N

Canonic Smiles

CCCn1cc(cn1)C(=O)O

Isomeric Smiles

c1(cn(nc1)CCC)C(=O)O

Calculated Properties

JChem

Acid pKa

3.4271922

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-1.1293788

LogD (pH = 7.4)

-2.4594567

Log P

0.93801916

Molar Refractivity

51.4902

Polarizability

14.971226

Polar Surface Area

55.12

Rotatable Bonds

3

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