Molecule
ID:119375
General Information
Molecular Formula
C₂₃H₃₃NO₆
Molecular Mass
419.51122
Exact Mass
419.23078778
Charge
0
InChI
InChI=1S/C23H33NO6/c1-20-6-3-17-18(23(20,28)9-5-16(20)14-10-19(26)30-12-14)4-8-22(27)11-15(25)2-7-21(17,22)13-24-29/h10,13,15-18,25,27-29H,2-9,11-12H2,1H3/b24-13+/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1
InChIKey
PGQOWJBTWKJAQR-YVEDNZMPSA-N
Canonic Smiles
O/N=C/[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O
Isomeric Smiles
[C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@H](CC3)O)(CC[C@@H]12)O)/C=N/O)C)O
Calculated Properties
JChem
Acid pKa
7.180539
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.86825347
LogD (pH = 7.4)
0.45208707
Log P
0.877817
Molar Refractivity
109.7386
Polarizability
43.311203
Polar Surface Area
119.58
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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