Molecule

ID:53010

General Information
Structure
Molecular Formula
C₂₇H₂₉NO₃
Molecular Mass
415.52406
Exact Mass
415.21474379
Charge
0
InChI
InChI=1S/C27H29NO3/c1-19(2)28(17-16-21-12-14-25(29)15-13-21)27(31)20(3)23-10-7-11-24(18-23)26(30)22-8-5-4-6-9-22/h4-15,18-20,29H,16-17H2,1-3H3/t20-/m0/s1
InChIKey
WLGHEZSFCNGLGM-FQEVSTJZSA-N
Canonic Smiles
Oc1ccc(cc1)CCN(C(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C)C(C)C
Isomeric Smiles
c1c(ccc(c1)CCN(C(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C)C(C)C)O
Calculated Properties
JChem
Acid pKa
9.5045805
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.736652
LogD (pH = 7.4)
5.7333145
Log P
5.736695
Molar Refractivity
124.6471
Polarizability
48.13678
Polar Surface Area
57.61
Rotatable Bonds
8
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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