ChemDB: Chemical Search
Download
Chemical ID: 4569412
Chemical ID:
4569412
Name [?]:
None
SMILES [?]:
c1ccc(cc1)N2c3c4ccccc4[nH]c3CN(CC2=O)C=O
InChi [?]:
InChI=1/C18H15N3O2/c22-12-20-10-16-18(14-8-4-5-9-15(14)19-16)21(17(23)11-20)13-6-2-1-3-7-13/h1-9,12,19H,10-11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,11,12,3,5,10,13,17,19,22,4,9,14,16,20,8,15,18,7,23,21/E:(2,3)(6,7)/rA:23nCCCCCCNCCCCCCCNCCNCCOCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;d8s15;s16;s17;s18;s7s19;d20;s18;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.14596 |
Area: | 477.375 |
Solvation: | -3.78841 |
Coulombic: | -43.2165 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 305.331 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.24 |
LogP (Chemaxon): | 1.79 |
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 |
---|