ChemDB: Chemical Search
Download
Chemical ID: 7429533
Chemical ID:
7429533
Name [?]:
7-phenyl-5-(p-tolyl)-2,8,9-triazabicyclo[4.3.0]nona-7,10-dien-3-one
SMILES [?]:
Cc1ccc(cc1)C2CC(=O)Nc3c2c(n[nH]3)c4ccccc4
InChi [?]:
InChI=1/C19H17N3O/c1-12-7-9-13(10-8-12)15-11-16(23)20-19-17(15)18(21-22-19)14-5-3-2-4-6-14/h2-10,15H,11H2,1H3,(H2,20,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,19,23,3,7,4,6,9,2,5,18,8,10,14,15,13,12,16,17,11/E:(3,4)(5,6)(7,8)(9,10)/rA:23cCCCCCCCCCCONCCCNNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;s8d13;s14;d15;s13s16;s15;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17N3O |
All Atoms: | 40 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.44011 |
Area: | 449.163 |
Solvation: | -2.78896 |
Coulombic: | -31.5562 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 303.358 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.92 |
LogP (Chemaxon): | 3.94 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|