Molecule

ID:12647

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₀N₂O₄
Molecular Mass
340.3731
Exact Mass
340.14230713
Charge
0
InChI
InChI=1S/C17H18N2.C2H2O4/c1-2-6-14(7-3-1)12-18-11-10-15-13-19-17-9-5-4-8-16(15)17;3-1(4)2(5)6/h1-9,13,18-19H,10-12H2;(H,3,4)(H,5,6)
InChIKey
AAANLZJXSDORRY-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)CNCCc1c[nH]c2c1cccc2.OC(=O)C(=O)O
Isomeric Smiles
c1cc2c(cc1)[nH]cc2CCNCc1ccccc1.O=C(C(=O)O)O
Calculated Properties
JChem
Acid pKa
17.167559
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
0.42259145
LogD (pH = 7.4)
1.096063
Log P
3.643491
Molar Refractivity
79.7601
Polarizability
32.26503
Polar Surface Area
27.82
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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