Molecule

ID:3376

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀N₂OS
Molecular Mass
158.2214
Exact Mass
158.05138395
Charge
0
InChI
InChI=1S/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3/t4-,5-/m1/s1
InChIKey
QWDNYLFSFTUIKH-RFZPGFLSSA-N
Canonic Smiles
C[C@H]([C@H](c1nccs1)N)O
Isomeric Smiles
C[C@@H](O)[C@@H](N)c1nccs1
Calculated Properties
JChem
Acid pKa
14.54451
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.3451445
LogD (pH = 7.4)
-0.68460935
Log P
-0.23059721
Molar Refractivity
39.5232
Polarizability
15.805508
Polar Surface Area
59.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.28
LOG S
-1.45
Solubility (Water)
5.67e+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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