Molecule

ID:2609

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₆O₂
Molecular Mass
248.24128
Exact Mass
248.10217365
Charge
0
InChI
InChI=1S/C10H12N6O2/c11-10-15-8-7(12-4-13-8)9(16-10)18-3-5-1-2-6(17)14-5/h4-5H,1-3H2,(H,14,17)(H3,11,12,13,15,16)/t5-/m1/s1
InChIKey
UYPMMHCTXQIWDX-RXMQYKEDSA-N
Canonic Smiles
O=C1CC[C@@H](N1)COc1nc(N)nc2c1[nH]cn2
Isomeric Smiles
Nc1nc(OC[C@H]2CCC(=O)N2)c2[nH]cnc2n1
Calculated Properties
JChem
Acid pKa
13.406351
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-0.5211927
LogD (pH = 7.4)
-0.5211885
Log P
-0.5211881
Molar Refractivity
63.7048
Polarizability
23.500238
Polar Surface Area
115.91
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.29
LOG S
-2.57
Solubility (Water)
6.68e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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