Molecule

ID:24072

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₅
Molecular Mass
346.37768
Exact Mass
346.15287181
Charge
0
InChI
InChI=1S/C14H18N2O.C4H4O4/c1-8-7-16(3)9(2)13-11-6-10(15)4-5-12(11)17-14(8)13;5-3(6)1-2-4(7)8/h4-6,8-9H,7,15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
JCHMIIDLAIEDAB-WLHGVMLRSA-N
Canonic Smiles
CN1CC(C)c2c(C1C)c1cc(N)ccc1o2.OC(=O)/C=C/C(=O)O
Isomeric Smiles
c12c3c(oc1C(CN(C2C)C)C)ccc(c3)N.OC(=O)/C=C/C(=O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.38021433
LogD (pH = 7.4)
1.3452576
Log P
1.8719268
Molar Refractivity
70.2749
Polarizability
27.63957
Polar Surface Area
42.4
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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