Molecule

ID:112419

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₄O₄
Molecular Mass
256.25844
Exact Mass
256.11715501
Charge
0
InChI
InChI=1S/C4H4O4.2C3H6N2/c5-3(6)1-2-4(7)8;2*4-2-1-3-5/h1-2H,(H,5,6)(H,7,8);2*1-2,4H2
InChIKey
NYMXYZMHOZAPHQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/C(=O)O.NCCC#N.NCCC#N
Isomeric Smiles
NCCC#N.NCCC#N.OC(=O)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
3.5457325
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.1057482
LogD (pH = 7.4)
-6.3127127
Log P
-0.04091433
Molar Refractivity
24.607
Polarizability
9.126
Polar Surface Area
74.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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