Molecule

ID:39095

General Information
Structure
Molecular Formula
C₃₀H₂₅NO₄
Molecular Mass
463.5238
Exact Mass
463.17835829
Charge
0
InChI
InChI=1S/C30H25NO4/c32-29(33)28(27(20-11-3-1-4-12-20)21-13-5-2-6-14-21)31-30(34)35-19-26-24-17-9-7-15-22(24)23-16-8-10-18-25(23)26/h1-18,26-28H,19H2,(H,31,34)(H,32,33)/t28-/m1/s1
InChIKey
PENQOTJCVODUQU-MUUNZHRXSA-N
Canonic Smiles
O=C(N[C@H](C(c1ccccc1)c1ccccc1)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cccc(c1)C([C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.8992152
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.5939684
LogD (pH = 7.4)
2.9864237
Log P
6.2004204
Molar Refractivity
133.7627
Polarizability
53.21778
Polar Surface Area
75.63
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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