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Chemical ID: 5809848
Chemical ID:
5809848
Name [?]:
6-(5-bromo-2-hydroxy-phenyl)-3-(3-chlorophenyl)-8-isobutyl-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CC(C)CC1(C2C(C(N1)c3cc(ccc3O)Br)C(=O)N(C2=O)c4cccc(c4)Cl)C(=O)O
InChi [?]:
InChI=1/C23H22BrClN2O5/c1-11(2)10-23(22(31)32)18-17(19(26-23)15-8-12(24)6-7-16(15)28)20(29)27(21(18)30)14-5-3-4-13(25)9-14/h3-9,11,17-19,26,28H,10H2,1-2H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,3,25,26,24,13,14,11,28,4,2,12,27,23,10,15,7,6,8,18,21,30,5,17,29,9,20,16,19,22,31,32/E:(1,2)(31,32)/rA:32cCCCCCCCCNCCCCCCOBrCONCOCCCCCCClCOO/rB:s1;s2;s2;s4;s5;s6;s7;s5s8;s8;s10;d11;s12;d13;d10s14;s15;s12;s7;d18;s18;s6s20;d21;s20;s23;d24;s25;d26;d23s27;s27;s5;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22BrClN2O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.61075 |
Area: | 590.91 |
Solvation: | -5.16199 |
Coulombic: | -75.7186 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 521.788 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 3.74 |
LogP (Chemaxon): | 1.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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