Molecule

ID:42432

General Information

Structure

Molecular Formula

C₇H₁₅NO₂

Molecular Mass

145.1995

Exact Mass

145.11027873

Charge

0

InChI

InChI=1S/C7H15NO2/c1-3-5(2)6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)

InChIKey

JHEDYGILOIBOTL-UHFFFAOYSA-N

Canonic Smiles

CC(C(CC(=O)O)N)CC

Isomeric Smiles

C(C(=O)O)C(N)C(CC)C

Calculated Properties

JChem

Acid pKa

4.447566

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-1.4546956

LogD (pH = 7.4)

-1.4249573

Log P

-1.4254417

Molar Refractivity

38.7182

Polarizability

15.66981

Polar Surface Area

63.32

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