Molecule

ID:2496

General Information

Structure

MolImage

Molecular Formula

C₄H₉NO₂S

Molecular Mass

135.18476

Exact Mass

135.03539953

Charge

0

InChI

InChI=1S/C4H9NO2S/c5-1-3(2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1

InChIKey

FYPWENBLKGNTDQ-GSVOUGTGSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

4.001017

H Acceptors

3

H Donor

3

LogD (pH = 5.5)

-2.67054

LogD (pH = 7.4)

-2.6607351

Log P

-2.6601753

Molar Refractivity

33.0806

Polarizability

13.237613

Polar Surface Area

63.32

Rotatable Bonds

3

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-2.43

LOG S

-0.94

Solubility (Water)

1.54e+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