Molecule
ID:39099
General Information
Molecular Formula
C₃₀H₂₅NO₆
Molecular Mass
495.5226
Exact Mass
495.16818753
Charge
0
InChI
InChI=1S/C30H25NO6/c32-20-11-15-22(16-12-20)37-21-13-9-19(10-14-21)17-28(29(33)34)31-30(35)36-18-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-16,27-28,32H,17-18H2,(H,31,35)(H,33,34)
InChIKey
LFDWCUHMDBIXPE-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)Cc1ccc(cc1)Oc1ccc(cc1)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(ccc(c1)Oc1ccc(cc1)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)O
Calculated Properties
JChem
Acid pKa
3.4657712
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.8737814
LogD (pH = 7.4)
2.5108588
Log P
5.8983655
Molar Refractivity
137.4178
Polarizability
54.520855
Polar Surface Area
105.09
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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