Molecule
ID:119374
General Information
Molecular Formula
C₂₂H₂₄ClNO₇
Molecular Mass
449.88146
Exact Mass
449.12412979
Charge
0
InChI
InChI=1S/C22H23NO7.ClH/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18;/h5-6,9,17-18H,7-8,10H2,1-4H3;1H/t17-,18+;/m1./s1
InChIKey
MFLVZFXCSKVCSH-URBRKQAFSA-N
Canonic Smiles
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1.Cl
Isomeric Smiles
c12C(=O)O[C@H]([C@H]3c4c(c5c(cc4CCN3C)OCO5)OC)c1ccc(c2OC)OC.Cl
Calculated Properties
JChem
Acid pKa
14.593244
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
1.5909894
LogD (pH = 7.4)
2.5351286
Log P
2.58071
Molar Refractivity
107.0761
Polarizability
41.770374
Polar Surface Area
75.69
Rotatable Bonds
4
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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