ChemDB: Chemical Search
Download
Chemical ID: 5719332
Chemical ID:
5719332
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)ccc3c2c(cc(=O)o3)COC(=O)c4ccc(cc4[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C21H12ClNO6/c22-14-6-7-16(17(10-14)23(26)27)21(25)28-11-13-9-19(24)29-18-8-5-12-3-1-2-4-15(12)20(13)18/h1-10H,11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,7,22,21,8,12,24,16,5,11,23,4,20,25,9,13,10,18,29,26,14,19,27,28,17,15/E:(26,27)/CRV:23.5/rA:29nCCCCCCCCCCCCCOOCOCOCCCCCCN+OO-Cl/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;d11;s12;d13;s9s13;s11;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;d26;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H12ClNO6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.71871 |
Area: | 599.322 |
Solvation: | -9.26434 |
Coulombic: | -48.6279 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 409.776 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.99 |
LogP (Chemaxon): | 4.91 |
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 |
---|