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Chemical ID: 5809838
Chemical ID:
5809838
Name [?]:
6-(5-chloro-2-hydroxy-phenyl)-3-(4-chlorophenyl)-8-methyl-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CC1(C2C(C(N1)c3cc(ccc3O)Cl)C(=O)N(C2=O)c4ccc(cc4)Cl)C(=O)O
InChi [?]:
InChI=1/C20H16Cl2N2O5/c1-20(19(28)29)15-14(16(23-20)12-8-10(22)4-7-13(12)25)17(26)24(18(15)27)11-5-2-9(21)3-6-11/h2-8,14-16,23,25H,1H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,22,24,10,21,25,11,8,23,9,20,7,12,4,3,5,15,18,27,2,26,14,6,17,13,16,19,28,29/E:(2,3)(5,6)(28,29)/rA:29cCCCCCNCCCCCCOClCONCOCCCCCCClCOO/rB:s1;s2;s3;s4;s2s5;s5;s7;d8;s9;d10;d7s11;s12;s9;s4;d15;s15;s3s17;d18;s17;s20;d21;s22;d23;d20s24;s23;s2;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16Cl2N2O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.07513 |
Area: | 573.959 |
Solvation: | -5.27384 |
Coulombic: | -74.8477 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 435.257 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 2.13 |
LogP (Chemaxon): | 0.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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