Molecule

ID:21237

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₅NO₅
Molecular Mass
383.4376
Exact Mass
383.17327291
Charge
0
InChI
InChI=1S/C22H25NO5/c1-22(2,3)28-21(26)23-14-18(13-19(23)20(24)25)27-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,18-19H,13-14H2,1-3H3,(H,24,25)/t18-,19-/m0/s1
InChIKey
RNJAAPCHTADLSB-OALUTQOASA-N
Canonic Smiles
O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1)c1ccccc1)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1ccc(c2ccccc2)cc1
Calculated Properties
JChem
Acid pKa
3.8743477
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3893013
LogD (pH = 7.4)
0.79307574
Log P
4.019731
Molar Refractivity
103.7734
Polarizability
42.040382
Polar Surface Area
76.07
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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