ChemDB: Chemical Search
Download
Chemical ID: 4721544
Chemical ID:
4721544
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)cc3cc(sc3n2)c4nnc(o4)SCc5ccc(cc5)Cl
InChi [?]:
InChI=1/C20H12ClN3OS2/c21-15-7-5-12(6-8-15)11-26-20-24-23-18(25-20)17-10-14-9-13-3-1-2-4-16(13)22-19(14)27-17/h1-10H,11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,22,26,23,25,7,9,20,21,5,8,24,4,10,14,12,17,27,13,15,16,18,19,11/E:(5,6)(7,8)/rA:27nCCCCCCCCCCSCNCNNCOSCCCCCCCCl/rB:s1;d2;s3;s4;d1s5;d5;s7;s8;d9;s10;d8s11;d4s12;s10;d14;s15;d16;s14s17;s17;s19;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H12ClN3OS2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5856 |
Area: | 625.964 |
Solvation: | -2.06346 |
Coulombic: | -24.7752 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 409.914 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 6.27 |
LogP (Chemaxon): | 5.97 |
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 |
---|