ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3978766

CC(=O)c1ccc(cc1)N2C(=O)C3C(NC(C3C2=O)(C)C(=O)O)c4cc(ccc4O)Br

Chemical ID:

3978766

Name [?]:

7-(4-acetylphenyl)-2-(5-bromo-2-hydroxy-phenyl)-4-methyl-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid

SMILES [?]:

CC(=O)c1ccc(cc1)N2C(=O)C3C(NC(C3C2=O)(C)C(=O)O)c4cc(ccc4O)Br

InChi [?]:

InChI=1/C22H19BrN2O6/c1-10(26)11-3-6-13(7-4-11)25-19(28)16-17(20(25)29)22(2,21(30)31)24-18(16)14-9-12(23)5-8-15(14)27/h3-9,16-18,24,27H,1-2H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,20,5,9,27,6,8,28,25,2,4,26,7,24,29,13,17,14,11,18,21,16,31,15,10,3,30,12,19,22,23/E:(3,4)(6,7)(30,31)/rA:31cCCOCCCCCCNCOCCNCCCOCCOOCCCCCCOBr/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;s13s16;s10s17;d18;s16;s16;d21;s21;s14;s24;d25;s26;d27;d24s28;s29;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉BrN₂O₆
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	4

ZAP Information [?]

Total:	8.71035
Area:	610.546
Solvation:	-6.5533
Coulombic:	-80.6868

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	487.3
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	1.52
LogP (Chemaxon):	-0.56

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