Molecule

ID:120327

General Information
Structure
MolImage
Molecular Formula
C₁₅H₃₇N₂O₉S
Molecular Mass
421.52728
Exact Mass
421.22197677
Charge
0
InChI
InChI=1S/C15H25N2.H2O4S.5H2O/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;1-5(2,3)4;;;;;/h5,12-15H,1-4,6-11H2;(H2,1,2,3,4);5*1H2
InChIKey
DMKGMVBFOCDNEA-UHFFFAOYSA-N
Canonic Smiles
C1C[CH]C2N(C1)C[C@H]1C[C@@H]2CN2[C@@H]1CCCC2.OS(=O)(=O)O.O.O.O.O.O
Isomeric Smiles
S(=O)(=O)(O)O.N12[C@@H]([C@H]3CN4C([C@@H](C1)C3)[CH]CCC4)CCCC2.O.O.O.O.O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-3.3671618
LogD (pH = 7.4)
-0.38936847
Log P
2.0278275
Molar Refractivity
71.823
Polarizability
28.518066
Polar Surface Area
6.48
Rotatable Bonds
0
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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