Molecule

ID:39138

General Information
Structure
Molecular Formula
C₂₇H₂₅NO₄
Molecular Mass
427.4917
Exact Mass
427.17835829
Charge
0
InChI
InChI=1S/C27H25NO4/c29-26(30)25-15-19(14-18-8-2-1-3-9-18)16-28(25)27(31)32-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,19,24-25H,14-17H2,(H,29,30)/t19-,25+/m1/s1
InChIKey
TURIFBDQLJNYAM-CLOONOSVSA-N
Canonic Smiles
OC(=O)[C@@H]1C[C@H](CN1C(=O)OCC1c2ccccc2c2c1cccc2)Cc1ccccc1
Isomeric Smiles
c1c(cccc1)C[C@H]1CN([C@@H](C1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.9002514
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6558752
LogD (pH = 7.4)
2.0478668
Log P
5.261328
Molar Refractivity
121.4338
Polarizability
48.399704
Polar Surface Area
66.84
Rotatable Bonds
6
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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