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Chemical ID: 5812304
Chemical ID:
5812304
Name [?]:
8-ethyl-6-(2-hydroxy-3-methoxy-phenyl)-2,4-dioxo-3-phenyl-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CCC1(C2C(C(N1)c3cccc(c3O)OC)C(=O)N(C2=O)c4ccccc4)C(=O)O
InChi [?]:
InChI=1/C22H22N2O6/c1-3-22(21(28)29)16-15(17(23-22)13-10-7-11-14(30-2)18(13)25)19(26)24(20(16)27)12-8-5-4-6-9-12/h4-11,15-17,23,25H,3H2,1-2H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,16,2,25,24,26,10,23,27,9,11,22,8,12,5,4,6,13,17,20,28,3,7,19,14,18,21,29,30,15/E:(5,6)(8,9)(28,29)/rA:30cCCCCCCNCCCCCCOOCCONCOCCCCCCCOO/rB:s1;s2;s3;s4;s5;s3s6;s6;s8;d9;s10;d11;d8s12;s13;s12;s15;s5;d17;s17;s4s19;d20;s19;s22;d23;s24;d25;d22s26;s3;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 6.52088 |
Area: | 543.556 |
Solvation: | -7.06801 |
Coulombic: | -82.043 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 410.42 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 1.16 |
LogP (Chemaxon): | -0.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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