Molecule

ID:120291

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₄
Molecular Mass
330.37828
Exact Mass
330.15795719
Charge
0
InChI
InChI=1S/C18H22N2O4/c1-18(2)14(15(18)17(23)24)16(22)19-7-10-6-11(9-19)12-4-3-5-13(21)20(12)8-10/h3-5,10-11,14-15H,6-9H2,1-2H3,(H,23,24)
InChIKey
ITASIBIOHKWOKH-UHFFFAOYSA-N
Canonic Smiles
O=C(C1C(C1(C)C)C(=O)O)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
Isomeric Smiles
C1(C(C1C(=O)O)C(=O)N1C[C@@H]2c3n(c(=O)ccc3)C[C@H](C1)C2)(C)C
Calculated Properties
JChem
Acid pKa
4.3748164
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2352004
LogD (pH = 7.4)
-2.9876144
Log P
-0.08030438
Molar Refractivity
89.157
Polarizability
33.470848
Polar Surface Area
77.92
Rotatable Bonds
2
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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