Molecule

ID:4864

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇N₃O₂
Molecular Mass
319.35718
Exact Mass
319.1320768
Charge
0
InChI
InChI=1S/C19H17N3O2/c1-11-14(5-3-7-17(11)23)19(24)22-16-6-2-4-12-8-9-13(18(20)21)10-15(12)16/h2-10,23H,1H3,(H3,20,21)(H,22,24)
InChIKey
NNGZRCYXFBHMRM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1C)O)Nc1cccc2c1cc(cc2)C(=N)N
Isomeric Smiles
c12ccc(cc1c(ccc2)NC(=O)c1cccc(c1C)O)C(=N)N
Calculated Properties
JChem
Acid pKa
9.22615
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
0.77922034
LogD (pH = 7.4)
1.2130103
Log P
2.7612572
Molar Refractivity
106.7363
Polarizability
36.52087
Polar Surface Area
99.2
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.41
LOG S
-4.15
Solubility (Water)
2.27e-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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