Molecule

ID:57966

General Information

Structure

MolImage

Molecular Formula

C₇H₉NO

Molecular Mass

123.15246

Exact Mass

123.06841391

Charge

0

InChI

InChI=1S/C7H9NO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,8H2,1H3

InChIKey

ALQKEYVDQYGZDN-UHFFFAOYSA-N

Canonic Smiles

Oc1c(C)cccc1N

Isomeric Smiles

c1(cccc(c1O)N)C

Calculated Properties

JChem

Acid pKa

10.717377

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

1.2717329

LogD (pH = 7.4)

1.3527648

Log P

1.3541759

Molar Refractivity

37.7805

Polarizability

13.83747

Polar Surface Area

46.25

Rotatable Bonds

0

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