Molecule

ID:83757

General Information

Structure

Molecular Formula

C₉H₁₁NO

Molecular Mass

149.18974

Exact Mass

149.08406398

Charge

0

InChI

InChI=1S/C9H11NO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3

InChIKey

CGXJUBDTCAAXAY-UHFFFAOYSA-N

Canonic Smiles

CCC(=O)c1cccc(c1)N

Isomeric Smiles

O=C(c1cc(ccc1)N)CC

Calculated Properties

JChem

Acid pKa

16.731016

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.3990011

LogD (pH = 7.4)

1.4024589

Log P

1.4025033

Molar Refractivity

45.7881

Polarizability

17.046026

Polar Surface Area

43.09

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