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Chemical ID: 3981581
Chemical ID:
3981581
Name [?]:
6-(carboxymethyl)-3-(3-nitrophenyl)-2,4-dioxo-8-[3-(trifluoromethyl)phenyl]-3,7-diazabicyclo[3.3.0]octane-6-carboxylic acid
SMILES [?]:
c1cc(cc(c1)C(F)(F)F)C2C3C(C(=O)N(C3=O)c4cccc(c4)N(=O)=O)C(N2)(CC(=O)O)C(=O)O
InChi [?]:
InChI=1/C22H16F3N3O8/c23-22(24,25)11-4-1-3-10(7-11)17-15-16(21(26-17,20(33)34)9-14(29)30)19(32)27(18(15)31)12-5-2-6-13(8-12)28(35)36/h1-8,15-17,26H,9H2,(H,29,30)(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,21,2,6,20,22,4,24,30,3,5,19,23,31,12,13,11,17,14,34,28,7,8,9,10,29,16,25,32,33,18,15,35,36,26,27/E:(23,24,25)(29,30)(33,34)(35,36)/CRV:28.5/rA:36cCCCCCCCFFFCCCCONCOCCCCCCNOOCNCCOOCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s3;s11;s12;s13;d14;s14;s12s16;d17;s16;s19;d20;s21;d22;d19s23;s23;d25;d25;s13;s11s28;s28;s30;d31;s31;s28;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16F3N3O8 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 3.66873 |
Area: | 651.157 |
Solvation: | -12.6102 |
Coulombic: | -110.637 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 507.373 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 11 |
XLogP: | 1.22 |
LogP (Chemaxon): | -0.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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