Molecule

ID:57755

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₃O₃S
Molecular Mass
359.44264
Exact Mass
359.13036255
Charge
0
InChI
InChI=1S/C18H21N3O3S/c1-3-21(4-2)12-13-11-14(9-10-16(13)22)19-18-15-7-5-6-8-17(15)25(23,24)20-18/h5-11,22H,3-4,12H2,1-2H3,(H,19,20)
InChIKey
MHCJXDVIRHEPPX-UHFFFAOYSA-N
Canonic Smiles
CCN(Cc1cc(ccc1O)NC1=NS(=O)(=O)c2c1cccc2)CC
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)Nc1cc(c(cc1)O)CN(CC)CC
Calculated Properties
JChem
Acid pKa
9.129466
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.17110655
LogD (pH = 7.4)
1.9107955
Log P
2.2643182
Molar Refractivity
100.7273
Polarizability
38.351948
Polar Surface Area
82.0
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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