ChemDB: Chemical Search
Download
Chemical ID: 4891859
Chemical ID:
4891859
Name [?]:
None
SMILES [?]:
CN1CCc2c(sc3c2c(=O)n(c(n3)SCc4ccc(cc4)Cl)c5ccc(cc5)OC)C1
InChi [?]:
InChI=1/C24H22ClN3O2S2/c1-27-12-11-19-20(13-27)32-22-21(19)23(29)28(17-7-9-18(30-2)10-8-17)24(26-22)31-14-15-3-5-16(25)6-4-15/h3-10H,11-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,18,22,19,21,25,29,26,28,4,3,32,16,17,20,24,27,5,6,9,8,10,13,23,14,2,12,11,30,15,7/E:(3,4)(5,6)(7,8)(9,10)/rA:32cCNCCCCSCCCONCNSCCCCCCCClCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s20;s12;s24;d25;s26;d27;d24s28;s27;s30;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22ClN3O2S2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.6264 |
Area: | 692.048 |
Solvation: | -3.67476 |
Coulombic: | -37.4823 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 484.035 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.63 |
LogP (Chemaxon): | 5.49 |
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 |
---|