Molecule

ID:4702

General Information
Structure
Molecular Formula
C₂₁H₂₇N₃O₄S
Molecular Mass
417.52178
Exact Mass
417.17222736
Charge
0
InChI
InChI=1S/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1
InChIKey
SOFGQQQVQZQJFS-MRXNPFEDSA-N
Canonic Smiles
C[C@@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[O-][N+](=O)c1ccc(cc1)N1C[C@@H](C)N(CC1)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.666484
LogD (pH = 7.4)
4.666484
Log P
4.666484
Molar Refractivity
114.9673
Polarizability
43.972374
Polar Surface Area
86.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.05
LOG S
-4.73
Solubility (Water)
7.84e-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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