Molecule

ID:3047

General Information

Structure

Molecular Formula

C₈H₁₈N₂O₂

Molecular Mass

174.24072

Exact Mass

174.13682783

Charge

0

InChI

InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m1/s1

InChIKey

XXEWFEBMSGLYBY-SSDOTTSWSA-N

Canonic Smiles

CN(CCCC[C@H](C(=O)O)N)C

Isomeric Smiles

CN(C)CCCC[C@@H](N)C(=O)O

Calculated Properties

JChem

Acid pKa

2.8420875

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

-5.5566

LogD (pH = 7.4)

-4.320723

Log P

-2.712961

Molar Refractivity

47.8788

Polarizability

19.035328

Polar Surface Area

66.56

Rotatable Bonds

6

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-1.6

LOG S

-0.01

Solubility (Water)

1.70e+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