Molecule

ID:39205

General Information
Structure
Molecular Formula
C₃₈H₃₃NO₅
Molecular Mass
583.67232
Exact Mass
583.23587316
Charge
0
InChI
InChI=1S/C38H33NO5/c40-36(41)35(39-37(42)43-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34)24-25-44-38(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-23,34-35H,24-26H2,(H,39,42)(H,40,41)
InChIKey
QUTREFXHXPNEJN-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.8048303
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
6.160918
LogD (pH = 7.4)
4.598291
Log P
7.8584485
Molar Refractivity
170.7876
Polarizability
67.18247
Polar Surface Area
84.86
Rotatable Bonds
12
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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