Molecule

ID:3850

General Information

Structure

MolImage

Molecular Formula

C₇H₁₇NO₃

Molecular Mass

163.21478

Exact Mass

163.12084341

Charge

0

InChI

InChI=1S/C7H17NO3/c8-7(1-4-9,2-5-10)3-6-11/h9-11H,1-6,8H2

InChIKey

GKODZWOPPOTFGA-UHFFFAOYSA-N

Canonic Smiles

OCCC(CCO)(CCO)N

Isomeric Smiles

NC(CCO)(CCO)CCO

Calculated Properties

JChem

Acid pKa

15.438239

H Acceptors

4

H Donor

4

LogD (pH = 5.5)

-5.532355

LogD (pH = 7.4)

-4.7047057

Log P

-2.5323498

Molar Refractivity

42.9517

Polarizability

17.040691

Polar Surface Area

86.71

Rotatable Bonds

6

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-1.56

LOG S

0.25

Solubility (Water)

2.91e+02 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