Molecule
ID:121455
General Information
Molecular Formula
C₁₈H₂₀N₂O₄
Molecular Mass
328.3624
Exact Mass
328.14230713
Charge
0
InChI
InChI=1S/C18H20N2O4/c1-19(2)12-5-3-11(4-6-12)9-20-10-18-8-7-13(24-18)14(17(22)23)15(18)16(20)21/h3-8,13-15H,9-10H2,1-2H3,(H,22,23)
InChIKey
WBLRWQFVVHCCLM-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1)CN1CC23C(C1=O)C(C(O3)C=C2)C(=O)O)C
Isomeric Smiles
C12C3(OC(C2C(=O)O)C=C3)CN(C1=O)Cc1ccc(N(C)C)cc1
Calculated Properties
JChem
Acid pKa
4.047529
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.4818518
LogD (pH = 7.4)
-2.0910132
Log P
-0.15209943
Molar Refractivity
88.9927
Polarizability
33.585907
Polar Surface Area
70.08
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
No Data Available
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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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