Molecule

ID:2472

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₅N₅O₃
Molecular Mass
371.4335
Exact Mass
371.19573969
Charge
0
InChI
InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
InChIKey
TUOSCZDRWRYPRS-UHFFFAOYSA-N
Canonic Smiles
CCCCn1c(Cc2cc(OC)c(c(c2)OC)OC)nc2c1ncnc2N
Isomeric Smiles
COc1cc(cc(c1OC)OC)Cc1nc2c(N)ncnc2n1CCCC
Calculated Properties
JChem
Acid pKa
18.595587
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
2.3036957
LogD (pH = 7.4)
2.4977932
Log P
2.5009532
Molar Refractivity
103.9218
Polarizability
39.544197
Polar Surface Area
97.31
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.96
LOG S
-3.83
Solubility (Water)
5.44e-02 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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