Molecule

ID:5772

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₅O₂
Molecular Mass
297.3119
Exact Mass
297.12257475
Charge
0
InChI
InChI=1S/C15H15N5O2/c1-21-10-4-3-5-11(22-2)12(10)9-6-8-7-18-15(17)20-14(8)19-13(9)16/h3-7H,1-2H3,(H4,16,17,18,19,20)
InChIKey
LRPHIAJXODIASX-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1c1cc2cnc(nc2nc1N)N)OC
Isomeric Smiles
Nc1nc2c(cn1)cc(c(n2)N)c1c(OC)cccc1OC
Calculated Properties
JChem
Acid pKa
15.820792
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
1.440903
LogD (pH = 7.4)
1.4791573
Log P
1.4796691
Molar Refractivity
85.9393
Polarizability
32.748436
Polar Surface Area
109.17
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.07
LOG S
-2.98
Solubility (Water)
3.13e-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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