ChemDB: Chemical Search
Download
Chemical ID: 6415257
Chemical ID:
6415257
Name [?]:
[4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonylaminoiminomethyl)-2-methoxy-phenyl] 4-nitrobenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccc(cc2)[N+](=O)[O-])C=NNC(=O)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C24H19N3O8/c1-32-21-12-15(2-8-20(21)35-24(29)16-3-6-18(7-4-16)27(30)31)14-25-26-23(28)17-5-9-19-22(13-17)34-11-10-33-19/h2-9,12-14H,10-11H2,1H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,6,13,17,27,14,16,7,28,34,33,4,31,21,5,12,26,15,29,8,3,30,24,10,22,23,18,25,11,19,20,2,35,32,9/E:(3,4)(6,7)(30,31)/CRV:27.5/rA:35nCOCCCCCCOCOCCCCCCN+OO-CNNCOCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;s5;w21;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s33;s29s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19N3O8 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.07069 |
Area: | 704.125 |
Solvation: | -12.5324 |
Coulombic: | -73.2141 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 477.423 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 11 |
XLogP: | 4.53 |
LogP (Chemaxon): | 3.49 |
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 |
---|