Molecule

ID:76360

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₄
Molecular Mass
252.26644
Exact Mass
252.111007
Charge
0
InChI
InChI=1S/C10H14N2.C2H2O4/c1-2-9(7-11-4-1)6-10-3-5-12-8-10;3-1(4)2(5)6/h1-2,4,7,10,12H,3,5-6,8H2;(H,3,4)(H,5,6)
InChIKey
IMVHZHYTGHDXCA-UHFFFAOYSA-N
Canonic Smiles
C1NCC(C1)Cc1cccnc1.OC(=O)C(=O)O
Isomeric Smiles
O=C(O)C(=O)O.N1CC(Cc2cnccc2)CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.5450354
LogD (pH = 7.4)
-2.1793892
Log P
0.938592
Molar Refractivity
49.2451
Polarizability
19.37395
Polar Surface Area
24.92
Rotatable Bonds
3
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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