Molecule

ID:124930

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₂
Molecular Mass
232.23858
Exact Mass
232.09602564
Charge
0
InChI
InChI=1S/C11H12N4O2/c12-8-9(13)15(11(17)14-10(8)16)6-7-4-2-1-3-5-7/h1-5H,6,12-13H2,(H,14,16,17)
InChIKey
CADWRZPSQGRYRW-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)n(c(c1N)N)Cc1ccccc1
Isomeric Smiles
n1(c(c(c(=O)[nH]c1=O)N)N)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
9.73089
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.2927331
LogD (pH = 7.4)
-0.29435033
Log P
-0.29234642
Molar Refractivity
72.0395
Polarizability
23.288105
Polar Surface Area
101.45
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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