ChemDB: Chemical Search
Download
Chemical ID: 3972296
Chemical ID:
3972296
Name [?]:
8-(5-bromo-2-hydroxy-phenyl)-3-cyclohexyl-6-(hydroxymethyl)-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-6-carboxylic acid
SMILES [?]:
c1cc(c(cc1Br)C2C3C(C(=O)N(C3=O)C4CCCCC4)C(N2)(CO)C(=O)O)O
InChi [?]:
InChI=1/C20H23BrN2O6/c21-10-6-7-13(25)12(8-10)16-14-15(20(9-24,22-16)19(28)29)18(27)23(17(14)26)11-4-2-1-3-5-11/h6-8,11,14-16,22,24-25H,1-5,9H2,(H,28,29)
InChi Info:
AuxInfo=1/1/N:19,18,20,17,21,1,2,5,24,6,16,4,3,9,10,8,14,11,26,22,7,23,13,25,29,15,12,27,28/E:(2,3)(4,5)(28,29)/rA:29cCCCCCCBrCCCCONCOCCCCCCCNCOCOOO/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;s9;s10;d11;s11;s9s13;d14;s13;s16;s17;s18;s19;s16s20;s10;s8s22;s22;s24;s22;d26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23BrN2O6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 7.81589 |
Area: | 581.363 |
Solvation: | -6.71818 |
Coulombic: | -89.4984 |
Bond Count [?]
All: | 32 |
Single: | 26 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 467.31 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | 0.81 |
LogP (Chemaxon): | -0.74 |
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 |
---|