Molecule

ID:73006

General Information
Structure
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Molecular Formula
C₁₉H₁₇N₃O
Molecular Mass
303.35778
Exact Mass
303.13716218
Charge
0
InChI
InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3
InChIKey
TXDUTHBFYKGSAH-UHFFFAOYSA-N
Canonic Smiles
O=C1c2ccccc2N(C2N1CCc1c2[nH]c2c1cccc2)C
Isomeric Smiles
c1ccc2c(c1)c1c([nH]2)C2N(CC1)C(=O)c1c(N2C)cccc1
Calculated Properties
JChem
Acid pKa
14.914593
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3167598
LogD (pH = 7.4)
3.31676
Log P
3.31676
Molar Refractivity
91.0132
Polarizability
35.02149
Polar Surface Area
39.34
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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