ChemDB: Chemical Search
Download
Chemical ID: 6509924
Chemical ID:
6509924
Name [?]:
None
SMILES [?]:
CN(C)C(=O)c1ccc(cc1)N2C(=O)c3cccc4c3c(ccc4[N+](=O)[O-])C2=O
InChi [?]:
InChI=1/C21H15N3O5/c1-22(2)19(25)12-6-8-13(9-7-12)23-20(26)15-5-3-4-14-17(24(28)29)11-10-16(18(14)15)21(23)27/h3-11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,17,18,16,7,11,8,10,22,23,6,9,19,15,21,24,20,4,13,28,2,12,25,5,14,29,26,27/E:(1,2)(6,7)(8,9)(28,29)/CRV:24.5/rA:29nCNCCOCCCCCCNCOCCCCCCCCCCN+OO-CO/rB:s1;s2;s2;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d21;s22;s19d23;s24;d25;s25;s12s21;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15N3O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.36195 |
Area: | 569.957 |
Solvation: | -8.88697 |
Coulombic: | -54.8788 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 389.361 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 3.28 |
LogP (Chemaxon): | 2.41 |
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 |
---|