Molecule

ID:30974

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₀N₂O₆
Molecular Mass
372.3719
Exact Mass
372.13213637
Charge
0
InChI
InChI=1S/C17H18N2O2.C2H2O4/c20-14(11-18-15-6-2-4-8-17(15)21)12-19-10-9-13-5-1-3-7-16(13)19;3-1(4)2(5)6/h1-10,14,18,20-21H,11-12H2;(H,3,4)(H,5,6)
InChIKey
NXSLHBJYAFYTIX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.OC(Cn1ccc2c1cccc2)CNc1ccccc1O
Isomeric Smiles
n1(ccc2c1cccc2)CC(CNc1c(O)cccc1)O.O=C(C(=O)O)O
Calculated Properties
JChem
Acid pKa
10.268869
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.5818229
LogD (pH = 7.4)
2.6348047
Log P
2.6362827
Molar Refractivity
84.2674
Polarizability
32.96011
Polar Surface Area
57.42
Rotatable Bonds
6
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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