Molecule

ID:33355

General Information

Structure

Molecular Formula

C₈H₁₁NO

Molecular Mass

137.17904

Exact Mass

137.08406398

Charge

0

InChI

InChI=1S/C8H11NO/c1-9-6-7-3-2-4-8(10)5-7/h2-5,9-10H,6H2,1H3

InChIKey

JVUOJMODQRWSRP-UHFFFAOYSA-N

Canonic Smiles

CNCc1cccc(c1)O

Isomeric Smiles

c1c(O)cccc1CNC

Calculated Properties

JChem

Acid pKa

8.864623

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

-1.8831683

LogD (pH = 7.4)

-0.56674707

Log P

0.62068033

Molar Refractivity

41.2869

Polarizability

16.146875

Polar Surface Area

32.26

Rotatable Bonds

2

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