Chemical ID: 3981581

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
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

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