Molecule

ID:2764

General Information

Structure

MolImage

Molecular Formula

C₈H₁₇NO

Molecular Mass

143.22668

Exact Mass

143.13101417

Charge

0

InChI

InChI=1S/C8H17NO/c1-3-4-5-6-8(2)9-7-10/h7-8H,3-6H2,1-2H3,(H,9,10)/t8-/m0/s1

InChIKey

GFVRKPKAQHTAQK-QMMMGPOBSA-N

Canonic Smiles

C[C@H](NC=O)CCCCC

Isomeric Smiles

CCCCC[C@H](C)NC=O

Calculated Properties

JChem

Acid pKa

16.768482

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.7742995

LogD (pH = 7.4)

1.7743003

Log P

1.7743005

Molar Refractivity

42.3665

Polarizability

16.67138

Polar Surface Area

29.1

Rotatable Bonds

5

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

1.98

LOG S

-1.76

Solubility (Water)

2.49e+00 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