Molecule

ID:3072

General Information
Structure
Molecular Formula
C₁₆H₁₉N₃O₃S
Molecular Mass
333.40536
Exact Mass
333.11471248
Charge
0
InChI
InChI=1S/C16H19N3O3S/c1-23-9-6-13(17)15-18-14(16(22)19(15)7-8-20)10-11-2-4-12(21)5-3-11/h2-5,8,10,13,21H,6-7,9,17H2,1H3/b14-10-/t13-/m1/s1
InChIKey
LJIOFGMVTCMLFG-JFBXQDQPSA-N
Canonic Smiles
CSCC[C@H](C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC=O)N
Isomeric Smiles
CSCC[C@@H](N)C1=N/C(=C\c2ccc(O)cc2)/C(=O)N1CC=O
Calculated Properties
JChem
Acid pKa
9.24603
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.7245239
LogD (pH = 7.4)
-0.039609365
Log P
0.32991365
Molar Refractivity
92.087
Polarizability
35.05291
Polar Surface Area
95.99
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.21
LOG S
-3.33
Solubility (Water)
1.57e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation