Molecule
ID:119810
General Information
Molecular Formula
C₁₆H₁₈N₂O₆
Molecular Mass
334.32392
Exact Mass
334.11648631
Charge
0
InChI
InChI=1S/C16H18N2O6/c1-23-12-6-9-5-11-15(21)17(4-3-14(19)20)16(22)18(11)8-10(9)7-13(12)24-2/h6-7,11H,3-5,8H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKey
PCVHDVXANQFIOQ-NSHDSACASA-N
Canonic Smiles
COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCC(=O)O
Isomeric Smiles
N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7364788
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.3904591
LogD (pH = 7.4)
-2.9173038
Log P
0.37310308
Molar Refractivity
82.2174
Polarizability
31.718536
Polar Surface Area
96.38
Rotatable Bonds
5
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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