Molecule

ID:5238

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈N₂O₄S
Molecular Mass
404.52302
Exact Mass
404.17697839
Charge
0
InChI
InChI=1S/C21H28N2O4S/c1-21-9-7-15-16(18(21)6-4-14(21)8-10-22)5-3-13-11-20(27-28(23,24)25)19(26-2)12-17(13)15/h11-12,14-16,18H,3-9H2,1-2H3,(H2,23,24,25)/t14-,15+,16-,18+,21-/m1/s1
InChIKey
NTSPHKOMJMBWOU-NNKXXINSSA-N
Canonic Smiles
N#CC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(OC)c(c2)OS(=O)(=O)N
Isomeric Smiles
c1(c(cc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2CC#N)C)OC)OS(=O)(=O)N
Calculated Properties
JChem
Acid pKa
10.497481
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.237743
LogD (pH = 7.4)
3.2374394
Log P
3.2377467
Molar Refractivity
106.1739
Polarizability
42.13624
Polar Surface Area
102.41
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.9
LOG S
-4.79
Solubility (Water)
6.59e-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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