ChemDB: Chemical Search
Download
Chemical ID: 4223130
Chemical ID:
4223130
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)nc3c(n2)-c4c(non4)CC3
InChi [?]:
InChI=1/C12H8N4O/c1-2-4-8-7(3-1)13-9-5-6-10-12(11(9)14-8)16-17-15-10/h1-4H,5-6H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,17,16,5,4,8,12,9,11,7,10,13,15,14/rA:17nCCCCCCNCCNCCNONCC/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;s11;d12;s13;d11s14;s12;s8s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8N4O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.24131 |
Area: | 372.681 |
Solvation: | -2.07572 |
Coulombic: | -13.0639 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 224.218 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.39 |
LogP (Chemaxon): | 1.83 |
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 |
---|