Molecule
ID:39563
General Information
Molecular Formula
C₃₂H₂₉NO₅
Molecular Mass
507.57636
Exact Mass
507.20457303
Charge
0
InChI
InChI=1S/C32H29NO5/c1-33(32(36)38-21-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)29)30(31(34)35)19-22-15-17-24(18-16-22)37-20-23-9-3-2-4-10-23/h2-18,29-30H,19-21H2,1H3,(H,34,35)/t30-/m0/s1
InChIKey
PWRIYHZWFNFNDD-PMERELPUSA-N
Canonic Smiles
O=C(N([C@H](C(=O)O)Cc1ccc(cc1)OCc1ccccc1)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(ccc(cc1)OCc1ccccc1)C[C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6818788
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.675809
LogD (pH = 7.4)
3.179438
Log P
6.492121
Molar Refractivity
145.1686
Polarizability
57.557957
Polar Surface Area
76.07
Rotatable Bonds
10
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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