Molecule

ID:2998

General Information

Structure

Molecular Formula

C₆H₁₄N₂O₂

Molecular Mass

146.18756

Exact Mass

146.1055277

Charge

0

InChI

InChI=1S/C6H14N2O2/c1-4(2)3-5(7)6(9)8-10/h4-5,10H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1

InChIKey

UJJHPFLWSVFLBE-YFKPBYRVSA-N

Canonic Smiles

ONC(=O)[C@H](CC(C)C)N

Isomeric Smiles

CC(C)C[C@H](N)C(=O)NO

Calculated Properties

JChem

Acid pKa

8.9035635

H Acceptors

3

H Donor

3

LogD (pH = 5.5)

-2.5603857

LogD (pH = 7.4)

-0.9038879

Log P

-0.5681673

Molar Refractivity

37.7577

Polarizability

15.164111

Polar Surface Area

75.35

Rotatable Bonds

3

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.42

LOG S

-0.4

Solubility (Water)

5.86e+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