ChemDB: Chemical Search
Download
Chemical ID: 6045829
Chemical ID:
6045829
Name [?]:
None
SMILES [?]:
CN(C)c1ccc2c(c1)Oc3cc(ccc3C24c5cc(ccc5C(=O)O4)NC(=O)CBr)N(C)C
InChi [?]:
InChI=1/C26H24BrN3O4/c1-29(2)16-6-9-19-22(12-16)33-23-13-17(30(3)4)7-10-20(23)26(19)21-11-15(28-24(31)14-27)5-8-18(21)25(32)34-26/h5-13H,14H2,1-4H3,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,3,33,34,21,5,14,22,6,15,19,9,12,30,20,4,13,23,7,16,18,8,11,28,24,17,31,27,2,32,29,25,10,26/E:(1,2,3,4)(6,7)(9,10)(12,13)(16,17)(19,20)(22,23)(29,30)/rA:34nCNCCCCCCCOCCCCCCCCCCCCCCOONCOCBrNCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s8;s10;s11;d12;s13;d14;d11s15;s7s16;s17;s18;d19;s20;d21;d18s22;s23;d24;s17s24;s20;s27;d28;s28;s30;s13;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24BrN3O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4272 |
Area: | 680.246 |
Solvation: | -5.57895 |
Coulombic: | -59.3602 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 522.391 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.89 |
LogP (Chemaxon): | 4.86 |
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 |
---|