Molecule

ID:107270

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₄N₂O₅S
Molecular Mass
392.46926
Exact Mass
392.14059288
Charge
0
InChI
InChI=1S/C19H22N2O.H2O4S/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-5(2,3)4/h2-7,9,13-14,18-19,22H,1,8,10-12H2;(H2,1,2,3,4)/t13-,14-,18-,19+;/m0./s1
InChIKey
KFHZMXDENPHHOU-YYXOUSRLSA-N
Canonic Smiles
OS(=O)(=O)O.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cccc2)O
Isomeric Smiles
OS(=O)(=O)O.O[C@@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)c1ccnc2ccccc12
Calculated Properties
JChem
Acid pKa
13.8773155
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.60487753
LogD (pH = 7.4)
0.92435837
Log P
2.6711352
Molar Refractivity
88.2304
Polarizability
35.8717
Polar Surface Area
36.36
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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