Molecule
ID:121119
General Information
Molecular Formula
C₁₀H₁₂N₆O₂
Molecular Mass
248.24128
Exact Mass
248.10217365
Charge
0
InChI
InChI=1S/C10H12N6O2/c17-10(18)7-2-1-5-15(6-7)9-4-3-8-11-13-14-16(8)12-9/h3-4,7H,1-2,5-6H2,(H,17,18)
InChIKey
SOGAIRBTOYHEGS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)c1ccc2n(n1)nnn2
Isomeric Smiles
n12nc(N3CC(C(=O)O)CCC3)ccc1nnn2
Calculated Properties
Provided by Enamine
CLogP
-0.96
H Donor
1
Polar Surface Area
96.51
Rotatable Bonds
2
JChem
Log P
0.96
LogD (pH = 7.4)
-2.38
LogD (pH = 5.5)
-0.93
Rotatable Bonds
2
H Donor
1
H Acceptors
7
Polar Surface Area
96.51
Molar Refractivity
76
Polarizability
23.86
Acid pKa
3.60
Lipinski's Rule of Five
true
LOG S
-1.53
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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