Molecule

ID:20498

General Information

Structure

MolImage

Molecular Formula

C₁₁H₁₇NO

Molecular Mass

179.25878

Exact Mass

179.13101417

Charge

0

InChI

InChI=1S/C11H17NO/c1-3-4-7-13-10-5-6-11(12)9(2)8-10/h5-6,8H,3-4,7,12H2,1-2H3

InChIKey

OBQQJOIBIBZNAR-UHFFFAOYSA-N

Canonic Smiles

CCCCOc1ccc(c(c1)C)N

Isomeric Smiles

c1(c(ccc(c1)OCCCC)N)C

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.6956804

LogD (pH = 7.4)

2.8220904

Log P

2.823969

Molar Refractivity

56.1364

Polarizability

21.285168

Polar Surface Area

35.25

Rotatable Bonds

4

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