Molecule

ID:3332

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂AsNO₃S
Molecular Mass
241.14028
Exact Mass
240.97538525
Charge
0
InChI
InChI=1S/C5H12AsNO3S/c1-6(2,10)11-3-4(7)5(8)9/h4H,3,7H2,1-2H3,(H,8,9)/t4-/m1/s1
InChIKey
HBKZDQYWGRUTJX-SCSAIBSYSA-N
Canonic Smiles
OC(=O)[C@@H](CS[As](=O)(C)C)N
Isomeric Smiles
C[As](=O)(C)SC[C@@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.6733432
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.2663553
LogD (pH = 7.4)
-3.2745442
Log P
-3.266389
Molar Refractivity
40.7702
Polarizability
19.753166
Polar Surface Area
80.39
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.39
LOG S
-1.57
Solubility (Water)
6.46e+00 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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