Molecule

ID:3595

General Information
Structure
Molecular Formula
C₅H₁₂AsNO₂S
Molecular Mass
225.14088
Exact Mass
224.98047063
Charge
0
InChI
InChI=1S/C5H12AsNO2S/c1-6(2)10-3-4(7)5(8)9/h4H,3,7H2,1-2H3,(H,8,9)/t4-/m0/s1
InChIKey
UKLXSOVDMSQHMM-BYPYZUCNSA-N
Canonic Smiles
N[C@H](C(=O)O)CS[As](C)C
Isomeric Smiles
C[As](C)SC[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.948378
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.3205981
LogD (pH = 7.4)
-2.327214
Log P
-2.3207214
Molar Refractivity
38.9961
Polarizability
19.076212
Polar Surface Area
63.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.07
LOG S
-1.47
Solubility (Water)
7.58e+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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