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Chemical ID: 3978766
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
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Experimental Annotations
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Descriptor Annotations
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