Molecule

ID:1167

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉N₃O₄S
Molecular Mass
349.40476
Exact Mass
349.1096271
Charge
0
InChI
InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
InChIKey
RDLPVSKMFDYCOR-UEKVPHQBSA-N
Canonic Smiles
O=C([C@@H](C1=CCC=CC1)N)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C
Isomeric Smiles
S1[C@H]2N(C(=O)[C@H]2NC(=O)[C@H](N)C2=CCC=CC2)C(=C(C1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4648793
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.4420826
LogD (pH = 7.4)
-2.6352267
Log P
-2.4468315
Molar Refractivity
91.9956
Polarizability
34.87967
Polar Surface Area
112.73
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.7
LOG S
-2.65
Solubility (Water)
7.78e-01 g/l
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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