ChemDB: Chemical Search
Download
Chemical ID: 5267189
Chemical ID:
5267189
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)-c3c(c4cc(ccc4[nH]3)C#N)CC(=O)N2
InChi [?]:
InChI=1/C17H11N3O/c18-9-10-5-6-15-12(7-10)13-8-16(21)19-14-4-2-1-3-11(14)17(13)20-15/h1-7,20H,8H2,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,12,13,10,18,16,11,5,9,8,4,14,19,7,17,21,15,20/rA:21nCCCCCCCCCCCCCCNCNCCON/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s9;d10;s11;d12;d9s13;s7s14;s11;t16;s8;s18;d19;s4s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11N3O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.69071 |
Area: | 452.377 |
Solvation: | -2.61872 |
Coulombic: | -34.8945 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 8 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 273.289 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.53 |
LogP (Chemaxon): | 2.84 |
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 |
---|