ChemDB: Chemical Search
Download
Chemical ID: 4809561
Chemical ID:
4809561
Name [?]:
3-[[1-(3,5-dichlorophenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-2-imino-9-methyl-7-thia-1,5-diazabicyclo[4.3.0]nona-5,8-dien-4-one
SMILES [?]:
Cc1cc(c(n1c2cc(cc(c2)Cl)Cl)C)C=C3C(=N)N4C(=CSC4=NC3=O)C
InChi [?]:
InChI=1/C20H16Cl2N4OS/c1-10-4-13(12(3)25(10)16-7-14(21)6-15(22)8-16)5-17-18(23)26-11(2)9-28-20(26)24-19(17)27/h4-9,23H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,15,3,16,10,8,12,22,2,21,5,4,9,11,7,17,18,26,24,14,13,19,25,6,20,27,23/E:(7,8)(14,15)(21,22)/rA:28nCCCCCNCCCCCCClClCCCCNNCCSCNCOC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s11;s9;s5;s4;w16;s17;w18;s18;s20;d21;s22;s20s23;d24;s17s25;d26;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16Cl2N4OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0105 |
Area: | 613.094 |
Solvation: | -2.31681 |
Coulombic: | -39.8625 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 431.339 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.52 |
LogP (Chemaxon): | 4.14 |
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 |
---|