Molecule

ID:1656

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₃N₇O₂S
Molecular Mass
471.61882
Exact Mass
471.24164433
Charge
0
InChI
InChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17-
InChIKey
MDIWBYRNTPTYQI-QAQDUYKDSA-N
Canonic Smiles
N[C@@H]1CC[C@H](CC1)Nc1cc(Nc2ccc(cc2)S(=O)(=O)N(C)C)n2c(n1)c(cn2)C(C)C
Isomeric Smiles
CC(C)c1c2nc(N[C@H]3CC[C@H](N)CC3)cc(Nc3ccc(cc3)S(=O)(=O)N(C)C)n2nc1
Calculated Properties
JChem
Acid pKa
17.55074
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.38600639
LogD (pH = 7.4)
0.108509146
Log P
2.8534873
Molar Refractivity
142.5037
Polarizability
50.504047
Polar Surface Area
117.65
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.03
LOG S
-4.7
Solubility (Water)
9.34e-03 g/l
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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