Molecule

ID:110456

General Information
Structure
MolImage
Molecular Formula
C₃₄H₅₀N₂O₁₁S
Molecular Mass
694.8326
Exact Mass
694.31353143
Charge
0
InChI
InChI=1S/2C17H23NO3.H2O4S.H2O/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);1H2/t2*13-,14+,15?,16?;;
InChIKey
JPKKQJKQTPNWTR-BRYCGAMXSA-N
Canonic Smiles
OS(=O)(=O)O.OCC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C.OCC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C.O
Isomeric Smiles
O.OS(=O)(=O)O.CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)c1ccccc1.CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)c1ccccc1
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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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