Molecule

ID:77204

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₆N₂O₄S
Molecular Mass
400.57584
Exact Mass
400.23957864
Charge
0
InChI
InChI=1S/2C10H17N.H2O4S/c2*11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-5(2,3)4/h2*7-9H,1-6,11H2;(H2,1,2,3,4)/t2*7?,8?,9?,10-;
InChIKey
MYWTWSQFJLXGGQ-HQQSTECJSA-N
Canonic Smiles
N[C@]12C[C@@H]3C[C@H](C2)C[C@H](C1)C3.N[C@]12C[C@@H]3C[C@@H](C2)C[C@H](C1)C3.OS(=O)(=O)O
Isomeric Smiles
S(=O)(=O)(O)O.[C@@H]12C[C@H]3C[C@H](C1)C[C@](C2)(C3)N.[C@H]12C[C@@H]3C[C@H](C1)C[C@](C3)(C2)N
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.5643042
LogD (pH = 7.4)
-1.3837394
Log P
1.4659475
Molar Refractivity
45.5356
Polarizability
18.504875
Polar Surface Area
26.02
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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