Molecule

ID:1910

General Information
Structure
MolImage
Molecular Formula
C₄H₁₂NO₃PS
Molecular Mass
185.181741
Exact Mass
185.02755088
Charge
0
InChI
InChI=1S/C4H12NO3PS/c1-10-3-2-4(5)9(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)/t4-/m1/s1
InChIKey
XKCSXHUCPYVQIW-SCSAIBSYSA-N
Canonic Smiles
CSCC[C@@H](P(=O)(O)O)N
Isomeric Smiles
CSCC[C@H](N)P(=O)(O)O
Calculated Properties
JChem
Acid pKa
-0.24282917
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.7592922
LogD (pH = 7.4)
-2.3307178
Log P
-1.7439961
Molar Refractivity
41.7539
Polarizability
16.980333
Polar Surface Area
83.55
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.02
LOG S
-0.78
Solubility (Water)
3.09e+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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