ChemDB: Chemical Search
Download
Chemical ID: 4579677
Chemical ID:
4579677
Name [?]:
None
SMILES [?]:
COc1ccc(c(c1)c2c3c(cc(n2)C(=O)NCc4cccnc4)c5ccccc5[nH]3)OC
InChi [?]:
InChI=1/C26H22N4O3/c1-32-17-9-10-23(33-2)20(12-17)25-24-19(18-7-3-4-8-21(18)29-24)13-22(30-25)26(31)28-15-16-6-5-11-27-14-16/h3-14,29H,15H2,1-2H3,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,33,27,28,21,20,26,29,4,5,22,8,12,24,18,19,3,25,11,7,30,13,6,10,9,15,23,17,31,14,16,2,32/rA:33nCOCCCCCCCCCCCNCONCCCCCNCCCCCCCNOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d12;d9s13;s13;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s11;s25;d26;s27;d28;d25s29;s10s30;s6;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22N4O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0903 |
Area: | 670.553 |
Solvation: | -5.67353 |
Coulombic: | -58.9934 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 438.478 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.09 |
LogP (Chemaxon): | 3.87 |
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 |
---|