Molecule

ID:2227

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇N₅O₂
Molecular Mass
299.32778
Exact Mass
299.13822481
Charge
0
InChI
InChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)
InChIKey
JHBXNPBKSPYOFT-UHFFFAOYSA-N
Canonic Smiles
OCCCCn1cnc2c1nc(Nc1ccccc1)[nH]c2=O
Isomeric Smiles
C(O)CCCn1c2nc(Nc3ccccc3)[nH]c(=O)c2nc1
Calculated Properties
JChem
Acid pKa
9.434225
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.1486549
LogD (pH = 7.4)
1.1451696
Log P
1.1487073
Molar Refractivity
85.0568
Polarizability
30.480057
Polar Surface Area
91.54
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.44
LOG S
-2.59
Solubility (Water)
7.75e-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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