Molecule

ID:5207

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉N₇O₂
Molecular Mass
329.35706
Exact Mass
329.16002288
Charge
0
InChI
InChI=1S/C15H19N7O2/c16-14-18-10-8-12-11(7-9(10)13(23)21-14)19-15(20-12)17-1-2-22-3-5-24-6-4-22/h7-8H,1-6H2,(H2,17,19,20)(H3,16,18,21,23)
InChIKey
JUHXOBNFTFUPKQ-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2cc3[nH]c(nc3cc2c(=O)[nH]1)NCCN1CCOCC1
Isomeric Smiles
n1c2cc3c(=O)[nH]c(N)nc3cc2[nH]c1NCCN1CCOCC1
Calculated Properties
JChem
Acid pKa
11.134289
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-1.6085387
LogD (pH = 7.4)
-0.34858447
Log P
-0.25950798
Molar Refractivity
91.8599
Polarizability
34.12954
Polar Surface Area
120.66
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.2
LOG S
-3.15
Solubility (Water)
2.31e-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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