Chemical ID: 3972296

c1cc(c(cc1Br)C2C3C(C(=O)N(C3=O)C4CCCCC4)C(N2)(CO)C(=O)O)O
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue