Molecule

ID:3645

General Information
Structure
Molecular Formula
C₄H₁₂NO₂PS
Molecular Mass
169.182341
Exact Mass
169.03263626
Charge
0
InChI
InChI=1S/C4H12NO2PS/c1-9-3-2-4(5)8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/t4-/m1/s1
InChIKey
CZRBNMUARBZMHQ-SCSAIBSYSA-N
Canonic Smiles
CSCC[C@@H](P(=O)O)N
Isomeric Smiles
CSCC[C@H](N)P(=O)O
Calculated Properties
JChem
Acid pKa
0.2488883
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.6796943
LogD (pH = 7.4)
-1.6810874
Log P
-1.6796874
Molar Refractivity
39.9087
Polarizability
16.463495
Polar Surface Area
63.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.31
LOG S
-0.76
Solubility (Water)
2.97e+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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