Molecule

ID:2197

General Information
Structure
MolImage
Molecular Formula
C₄H₁₀NO₅PS
Molecular Mass
215.164661
Exact Mass
215.00173006
Charge
0
InChI
InChI=1S/C4H10NO5PS/c5-3(4(6)7)1-12-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1
InChIKey
IIALWEPLPCANHU-VKHMYHEASA-N
Canonic Smiles
OC(=O)[C@H](CSCP(=O)(O)O)N
Isomeric Smiles
N[C@@H](CSCP(=O)(O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.4934068
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-5.930753
LogD (pH = 7.4)
-6.532207
Log P
-3.1637785
Molar Refractivity
43.3513
Polarizability
17.715937
Polar Surface Area
120.85
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.3
LOG S
-0.89
Solubility (Water)
2.76e+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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