Molecule

ID:102217

General Information
Structure
MolImage
Molecular Formula
C₅H₁₃ClN₂O₂S
Molecular Mass
200.68692
Exact Mass
200.03862635
Charge
0
InChI
InChI=1S/C5H12N2O2S.ClH/c6-1-2-10-3-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H/t4-;/m0./s1
InChIKey
CVHKULVNPGAEQM-WCCKRBBISA-N
Canonic Smiles
N[C@H](C(=O)O)CSCCN.Cl
Isomeric Smiles
Cl.NCCSC[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.515464
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-6.3748903
LogD (pH = 7.4)
-5.08632
Log P
-3.805807
Molar Refractivity
41.0276
Polarizability
16.600883
Polar Surface Area
89.34
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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