ChemDB: Chemical Search
Download
Chemical ID: 7390900
Chemical ID:
7390900
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)C2CC3=C(C(Sc4ccccc4N3)c5cccc(c5)Br)C(=O)C2
InChi [?]:
InChI=1/C26H22BrNOS/c1-16-9-11-17(12-10-16)19-14-22-25(23(29)15-19)26(18-5-4-6-20(27)13-18)30-24-8-3-2-7-21(24)28-22/h2-13,19,26,28H,14-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,23,22,24,18,15,3,7,4,6,26,9,30,2,5,21,8,25,19,10,28,14,11,12,27,20,29,13/E:(9,10)(11,12)/rA:30cCCCCCCCCCCCCSCCCCCCNCCCCCCBrCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;s12;s13;s14;d15;s16;d17;d14s18;s10s19;s12;s21;d22;s23;d24;d21s25;s25;s11;d28;s8s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22BrNOS |
All Atoms: | 52 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.1255 |
Area: | 622.828 |
Solvation: | -2.44521 |
Coulombic: | -23.0078 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 476.429 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.33 |
LogP (Chemaxon): | 6.61 |
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 |
---|