ChemDB: Chemical Search
Download
Chemical ID: 6898004
Chemical ID:
6898004
Name [?]:
2-[7-(4-bromophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(o-tolyl)propanamide
SMILES [?]:
Cc1ccccc1NC(=O)C(C)n2cnc3c(c2=O)c(cs3)c4ccc(cc4)Br
InChi [?]:
InChI=1/C22H18BrN3O2S/c1-13-5-3-4-6-18(13)25-20(27)14(2)26-12-24-21-19(22(26)28)17(11-29-21)15-7-9-16(23)10-8-15/h3-12,14H,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,12,4,5,3,6,24,28,25,27,21,14,2,11,23,26,20,7,17,9,16,18,29,15,8,13,10,19,22/E:(7,8)(9,10)/rA:29cCCCCCCCNCOCCNCNCCCOCCSCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s11;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18BrN3O2S |
All Atoms: | 47 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.416 |
Area: | 618.494 |
Solvation: | -3.04632 |
Coulombic: | -44.8033 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 468.367 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.34 |
LogP (Chemaxon): | 4.88 |
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 |
---|