Molecule

ID:87146

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁N₂O₃S-
Molecular Mass
273.37174
Exact Mass
273.12728854
Charge
-1
InChI
InChI=1S/C12H21N2O3S/c1-11(2)5-8(12(3,4)14(11)17)6-18-7-9(13)10(15)16/h5,9H,6-7,13H2,1-4H3,(H,15,16)/q-1/t9-/m0/s1
InChIKey
DALIMQZONOXIPR-VIFPVBQESA-N
Canonic Smiles
N[C@H](C(=O)O)CSCC1=CC(N(C1(C)C)[O-])(C)C
Isomeric Smiles
N1(C(C(=CC1(C)C)CSC[C@H](N)C(=O)O)(C)C)[O-]
Calculated Properties
JChem
Acid pKa
2.61103
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.852043
LogD (pH = 7.4)
-1.8589272
Log P
-1.8519154
Molar Refractivity
72.5191
Polarizability
28.835781
Polar Surface Area
89.62
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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