Molecule

ID:5829

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉N₅O₂
Molecular Mass
301.34366
Exact Mass
301.15387487
Charge
0
InChI
InChI=1S/C15H19N5O2/c1-21-7-9(8-22-2)20-6-5-10-12(20)4-3-11-13(10)14(16)19-15(17)18-11/h3-6,9H,7-8H2,1-2H3,(H4,16,17,18,19)
InChIKey
MQTGHZCEDQNMOZ-UHFFFAOYSA-N
Canonic Smiles
COCC(n1ccc2c1ccc1c2c(N)nc(n1)N)COC
Isomeric Smiles
C(COC)(COC)n1ccc2c3c(nc(nc3N)N)ccc12
Calculated Properties
JChem
Acid pKa
16.77345
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.7388364
LogD (pH = 7.4)
1.3126495
Log P
1.3287083
Molar Refractivity
86.2012
Polarizability
34.0386
Polar Surface Area
101.21
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.25
LOG S
-2.74
Solubility (Water)
5.46e-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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