Molecule

ID:1651

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₂S
Molecular Mass
228.31124
Exact Mass
228.09324876
Charge
0
InChI
InChI=1S/C10H16N2O2S/c1-15-7-5-8(11)10(13,14)9-4-2-3-6-12-9/h2-4,6,8,13-14H,5,7,11H2,1H3/t8-/m0/s1
InChIKey
JPZQHIBHGCCNKS-QMMMGPOBSA-N
Canonic Smiles
CSCC[C@@H](C(c1ccccn1)(O)O)N
Isomeric Smiles
OC(O)([C@H](CCSC)N)c1ccccn1
Calculated Properties
JChem
Acid pKa
10.237105
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.2473602
LogD (pH = 7.4)
-0.71224725
Log P
0.1987577
Molar Refractivity
60.9398
Polarizability
24.458319
Polar Surface Area
79.37
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.1
LOG S
-1.39
Solubility (Water)
9.28e+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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