Molecule

ID:2313

General Information

Structure

MolImage

Molecular Formula

C₈H₁₀N₂O

Molecular Mass

150.1778

Exact Mass

150.07931295

Charge

0

InChI

InChI=1S/C8H10N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H3,9,10)

InChIKey

WHMKAFNJMLEDSN-UHFFFAOYSA-N

Canonic Smiles

OCc1ccc(cc1)C(=N)N

Isomeric Smiles

NC(=N)c1ccc(CO)cc1

Calculated Properties

JChem

Acid pKa

14.966301

H Acceptors

3

H Donor

3

LogD (pH = 5.5)

-2.2889743

LogD (pH = 7.4)

-2.2796617

Log P

0.12636453

Molar Refractivity

54.5464

Polarizability

16.472107

Polar Surface Area

70.1

Rotatable Bonds

2

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.18

LOG S

-2.11

Solubility (Water)

1.18e+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