ChemDB: Chemical Search
Download
Chemical ID: 4862793
Chemical ID:
4862793
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)-c3nc4ccccc4n3C(N2)c5ccco5
InChi [?]:
InChI=1/C18H13N3O/c1-2-7-13-12(6-1)17-20-14-8-3-4-9-15(14)21(17)18(19-13)16-10-5-11-22-16/h1-11,18-19H
InChi Info:
AuxInfo=1/0/N:1,2,11,12,20,6,3,10,13,19,21,5,4,9,14,18,7,16,17,8,15,22/rA:22cCCCCCCCNCCCCCCNCNCCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s9;d10;s11;d12;d9s13;s7s14;s15;s4s16;s16;d18;s19;d20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13N3O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.1066 |
Area: | 449.802 |
Solvation: | -3.13844 |
Coulombic: | -32.9338 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 287.315 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.66 |
LogP (Chemaxon): | 4.54 |
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 |
---|