ChemDB: Chemical Search
Download
Chemical ID: 6455595
Chemical ID:
6455595
Name [?]:
2-[4-[[1-(3,4-dichlorophenyl)-3,5-dioxo-pyrazolidin-4-ylidene]methyl]-2-methoxy-phenoxy]acetonitrile
SMILES [?]:
COc1cc(ccc1OCC#N)C=C2C(=O)NN(C2=O)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C19H13Cl2N3O4/c1-27-17-9-11(2-5-16(17)28-7-6-22)8-13-18(25)23-24(19(13)26)12-3-4-14(20)15(21)10-12/h2-5,8-10H,7H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,6,22,23,7,11,10,13,4,26,5,21,14,24,25,8,3,15,19,28,27,12,17,18,16,20,2,9/rA:28nCOCCCCCCOCCNCCCONNCOCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;t11;s5;w13;s14;d15;s15;s17;s14s18;d19;s18;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13Cl2N3O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.15736 |
Area: | 627.338 |
Solvation: | -6.52608 |
Coulombic: | -50.3841 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 418.23 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.95 |
LogP (Chemaxon): | 2.92 |
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 |
---|