Molecule

ID:66519

General Information

Structure

MolImage

Molecular Formula

C₇H₁₀N₂O

Molecular Mass

138.1671

Exact Mass

138.07931295

Charge

0

InChI

InChI=1S/C7H10N2O/c1-3-6-4-7(10)9-5(2)8-6/h4H,3H2,1-2H3,(H,8,9,10)

InChIKey

VDXKPQUYEALWON-UHFFFAOYSA-N

Canonic Smiles

CCc1cc(O)nc(n1)C

Isomeric Smiles

c1(nc(cc(n1)O)CC)C

Calculated Properties

JChem

Acid pKa

12.732211

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.7512811

LogD (pH = 7.4)

1.7513423

Log P

1.751345

Molar Refractivity

38.8595

Polarizability

14.521767

Polar Surface Area

46.01

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity