Molecule

ID:3174

General Information
Structure
Molecular Formula
C₇H₁₄N₂O₄S
Molecular Mass
222.26206
Exact Mass
222.06742794
Charge
0
InChI
InChI=1S/C7H14N2O4S/c8-4(2-10)3-14-6(11)1-5(9)7(12)13/h2,4-6,11H,1,3,8-9H2,(H,12,13)/t4-,5+,6+/m0/s1
InChIKey
VEZJWQNXDLWTMV-KVQBGUIXSA-N
Canonic Smiles
O=C[C@@H](CS[C@H](C[C@H](C(=O)O)N)O)N
Isomeric Smiles
N[C@H](CS[C@@H](O)C[C@@H](N)C(=O)O)C=O
Calculated Properties
JChem
Acid pKa
2.0556283
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-5.9638686
LogD (pH = 7.4)
-4.426248
Log P
-4.2735853
Molar Refractivity
51.4516
Polarizability
21.07122
Polar Surface Area
126.64
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.24
LOG S
-1.19
Solubility (Water)
1.45e+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
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