Molecule

ID:102530

General Information
Structure
MolImage
Molecular Formula
C₃₄H₄₈N₂O₁₀S
Molecular Mass
676.81732
Exact Mass
676.30296675
Charge
0
InChI
InChI=1S/2C17H23NO3.H2O4S/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)/t2*13?,14?,15?,16-;/m11./s1
InChIKey
HOBWAPHTEJGALG-YMCAWCDYSA-N
Canonic Smiles
OS(=O)(=O)O.OC[C@H](c1ccccc1)C(=O)OC1CC2CCC(C1)N2C.OC[C@H](c1ccccc1)C(=O)OC1CC2CCC(C1)N2C
Isomeric Smiles
CN1C2CCC1CC(C2)OC(=O)[C@H](CO)c1ccccc1.CN1C2CCC1CC(C2)OC(=O)[C@H](CO)c1ccccc1.OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
15.1457405
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7801015
LogD (pH = 7.4)
-0.40574417
Log P
1.571241
Molar Refractivity
80.8164
Polarizability
32.034832
Polar Surface Area
49.77
Rotatable Bonds
10
Lipinski's Rule of Five
false
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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