Molecule
ID:123198
General Information
Molecular Formula
C₁₀H₁₀N₄O₂
Molecular Mass
218.212
Exact Mass
218.08037558
Charge
0
InChI
InChI=1S/C10H10N4O2/c15-10(16)9(14-7-11-12-13-14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,15,16)/t9-/m0/s1
InChIKey
CJFZFWRBAQCHFO-VIFPVBQESA-N
Canonic Smiles
OC(=O)[C@@H](n1cnnn1)Cc1ccccc1
Isomeric Smiles
n1(nnnc1)[C@H](C(=O)O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.5525873
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.8852905
LogD (pH = 7.4)
-2.303222
Log P
1.0557857
Molar Refractivity
68.7321
Polarizability
21.086306
Polar Surface Area
80.9
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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