Molecule

ID:4062

General Information

Structure

Molecular Formula

C₇H₁₅NO₂

Molecular Mass

145.1995

Exact Mass

145.11027873

Charge

0

InChI

InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m1/s1

InChIKey

XJODGRWDFZVTKW-ZCFIWIBFSA-N

Canonic Smiles

CN[C@@H](C(=O)O)CC(C)C

Isomeric Smiles

CN[C@H](CC(C)C)C(=O)O

Calculated Properties

JChem

Acid pKa

2.4177327

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-1.3635913

LogD (pH = 7.4)

-1.3635553

Log P

-1.3633945

Molar Refractivity

38.9455

Polarizability

15.66981

Polar Surface Area

49.33

Rotatable Bonds

4

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-1.39

LOG S

-0.62

Solubility (Water)

3.50e+01 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity