Molecule

ID:6009

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₇N₃O₂
Molecular Mass
331.36788
Exact Mass
331.1320768
Charge
0
InChI
InChI=1S/C20H17N3O2/c24-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)25-20(17)23-13-22-19/h1-10,13,24H,11-12H2,(H,21,22,23)
InChIKey
UQHINZSKNAAVOZ-UHFFFAOYSA-N
Canonic Smiles
OCCNc1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1
Isomeric Smiles
c1nc2oc(c3ccccc3)c(c2c(NCCO)n1)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.573786
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.1677072
LogD (pH = 7.4)
3.167904
Log P
3.1679065
Molar Refractivity
98.4655
Polarizability
39.691326
Polar Surface Area
71.18
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.58
LOG S
-3.73
Solubility (Water)
6.19e-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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