Molecule

ID:2969

General Information

Structure

Molecular Formula

C₃H₈N₂OS

Molecular Mass

120.17342

Exact Mass

120.03573389

Charge

0

InChI

InChI=1S/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m1/s1

InChIKey

YEDNBEGNKOANMB-UWTATZPHSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

9.981607

H Acceptors

2

H Donor

3

LogD (pH = 5.5)

-3.7879138

LogD (pH = 7.4)

-2.0983906

Log P

-1.4212043

Molar Refractivity

30.0458

Polarizability

12.07292

Polar Surface Area

69.11

Rotatable Bonds

2

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.77

LOG S

-0.81

Solubility (Water)

1.87e+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