Molecule

ID:2180

General Information

Structure

Molecular Formula

C₃H₆NO₄Se

Molecular Mass

199.04404

Exact Mass

199.94620368

Charge

0

InChI

InChI=1S/C3H6NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)/t2-/m0/s1

InChIKey

CFDIKEIPXZDMLP-REOHCLBHSA-N

Canonic Smiles

O=[Se](=O)C[C@@H](C(=O)O)N

Isomeric Smiles

N[C@@H](C[Se](=O)=O)C(=O)O

Calculated Properties

JChem

Acid pKa

1.0490099

H Acceptors

5

H Donor

2

LogD (pH = 5.5)

-4.4517107

LogD (pH = 7.4)

-4.5902815

Log P

-4.4499164

Molar Refractivity

35.2295

Polarizability

10.077967

Polar Surface Area

97.46

Rotatable Bonds

3

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-3.2

LOG S

0.03

Solubility (Water)

2.15e+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