Molecule

ID:54880

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₄O₂
Molecular Mass
244.24928
Exact Mass
244.09602564
Charge
0
InChI
InChI=1S/C12H12N4O2/c17-12(18)9-8-3-6(8)4-16(9)11-7-1-2-13-10(7)14-5-15-11/h1-2,5-6,8-9H,3-4H2,(H,17,18)(H,13,14,15)
InChIKey
BTIWWQLQHOVKAV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C2CC2CN1c1ncnc2c1cc[nH]2
Isomeric Smiles
N1(c2c3c(ncn2)[nH]cc3)C(C2C(C2)C1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7677631
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.0462424
LogD (pH = 7.4)
-1.4549963
Log P
-1.0309216
Molar Refractivity
64.4144
Polarizability
24.362946
Polar Surface Area
82.11
Rotatable Bonds
2
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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