Molecule

ID:134384

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₁NO₇
Molecular Mass
433.49474
Exact Mass
433.21005234
Charge
0
InChI
InChI=1S/C19H25NO.C4H6O6/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19;5-1(3(7)8)2(6)4(9)10/h2,6-7,13,16,18,21H,1,3-5,8-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t16-,18+,19+;1-,2-/m01/s1
InChIKey
FWMLYVACGDQRFU-ZTMWJVNESA-N
Canonic Smiles
OC(=O)[C@@H]([C@H](C(=O)O)O)O.C=CCN1CC[C@@]23[C@H]([C@@H]1Cc1c3cc(cc1)O)CCCC2
Isomeric Smiles
C=CCN1CC[C@]23CCCC[C@H]2[C@@H]1Cc1c3cc(cc1)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
Calculated Properties
JChem
Acid pKa
10.3627615
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6962585
LogD (pH = 7.4)
1.9874055
Log P
3.7553673
Molar Refractivity
87.2436
Polarizability
33.84198
Polar Surface Area
23.47
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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