Molecule

ID:119959

General Information
Structure
MolImage
Molecular Formula
C₃₆H₃₈N₄O₄
Molecular Mass
590.71132
Exact Mass
590.28930572
Charge
0
InChI
InChI=1S/2C17H18N2.C2H2O4/c2*1-2-5-14(6-3-1)9-11-18-13-15-7-4-8-17-16(15)10-12-19-17;3-1(4)2(5)6/h2*1-8,10,12,18-19H,9,11,13H2;(H,3,4)(H,5,6)
InChIKey
UQPVRVNJQUGBJX-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)CCNCc1cccc2c1cc[nH]2.c1ccc(cc1)CCNCc1cccc2c1cc[nH]2.OC(=O)C(=O)O
Isomeric Smiles
C(=O)(C(=O)O)O.c12c([nH]cc1)cccc2CNCCc1ccccc1.c12c([nH]cc1)cccc2CNCCc1ccccc1
Calculated Properties
JChem
Acid pKa
16.341278
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
0.41957283
LogD (pH = 7.4)
1.0424126
Log P
3.643491
Molar Refractivity
79.7601
Polarizability
32.26594
Polar Surface Area
27.82
Rotatable Bonds
11
Lipinski's Rule of Five
false
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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