Molecule
ID:39074
General Information
Molecular Formula
C₃₁H₂₅NO₅
Molecular Mass
491.5339
Exact Mass
491.17327291
Charge
0
InChI
InChI=1S/C31H25NO5/c33-29(21-8-2-1-3-9-21)22-16-14-20(15-17-22)18-28(30(34)35)32-31(36)37-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-17,27-28H,18-19H2,(H,32,36)(H,34,35)/t28-/m0/s1
InChIKey
SYOBJKCXNRQOGA-NDEPHWFRSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1ccc(cc1)C(=O)c1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cccc(c1)C(=O)c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.4543328
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.125464
LogD (pH = 7.4)
2.7724683
Log P
6.1609964
Molar Refractivity
139.7716
Polarizability
55.25255
Polar Surface Area
92.7
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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