Molecule

ID:5938

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇N₃O₂
Molecular Mass
307.34648
Exact Mass
307.1320768
Charge
0
InChI
InChI=1S/C18H17N3O2/c19-18-20-11-16(23-18)17(22)21(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H2,19,20)
InChIKey
KIJXWOGFYAWTNC-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(o1)C(=O)N(Cc1ccccc1)Cc1ccccc1
Isomeric Smiles
O=C(c1oc(N)nc1)N(Cc1ccccc1)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
13.597885
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.43738
LogD (pH = 7.4)
2.4374006
Log P
2.437401
Molar Refractivity
88.9156
Polarizability
33.15262
Polar Surface Area
72.36
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.48
LOG S
-3.63
Solubility (Water)
7.17e-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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