Molecule

ID:13000

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂O₆
Molecular Mass
348.3505
Exact Mass
348.13213637
Charge
0
InChI
InChI=1S/C15H18N2O2.C2H2O4/c1-18-14-6-5-12(8-15(14)19-2)9-17-11-13-4-3-7-16-10-13;3-1(4)2(5)6/h3-8,10,17H,9,11H2,1-2H3;(H,3,4)(H,5,6)
InChIKey
ABWJIBOQHNIRCR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.COc1cc(CNCc2cccnc2)ccc1OC
Isomeric Smiles
c1c(c(cc(c1)CNCc1cnccc1)OC)OC.O=C(O)C(=O)O
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0583636
LogD (pH = 7.4)
0.62682563
Log P
1.7230529
Molar Refractivity
74.6881
Polarizability
29.265804
Polar Surface Area
43.38
Rotatable Bonds
7
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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