Molecule

ID:14776

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₃O₄
Molecular Mass
343.37704
Exact Mass
343.15320617
Charge
0
InChI
InChI=1S/C16H19N3.C2H2O4/c1-2-12-19(11-1)16-5-3-15(4-6-16)18-13-14-7-9-17-10-8-14;3-1(4)2(5)6/h3-10,18H,1-2,11-13H2;(H,3,4)(H,5,6)
InChIKey
OTAZZICCGYKWQK-UHFFFAOYSA-N
Canonic Smiles
C1CCN(C1)c1ccc(cc1)NCc1ccncc1.OC(=O)C(=O)O
Isomeric Smiles
c1(N2CCCC2)ccc(cc1)NCc1ccncc1.O=C(C(=O)O)O
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0724291
LogD (pH = 7.4)
2.3738296
Log P
2.466666
Molar Refractivity
80.6771
Polarizability
29.800411
Polar Surface Area
28.16
Rotatable Bonds
5
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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