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Chemical ID: 7180106
Chemical ID:
7180106
Name [?]:
5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxy-methylene]-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]pyrrolidine-2,3-dione
SMILES [?]:
c1cc(cc(c1)Br)C2C(=C(c3ccc(cc3)F)O)C(=O)C(=O)N2CC[NH+]4CCOCC4
InChi [?]:
InChI=1/C23H22BrFN2O4/c24-17-3-1-2-16(14-17)20-19(21(28)15-4-6-18(25)7-5-15)22(29)23(30)27(20)9-8-26-10-12-31-13-11-26/h1-7,14,20,28H,8-13H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,12,16,13,15,25,24,27,31,28,30,4,11,3,5,14,9,8,10,19,21,7,17,26,23,18,20,22,29/E:(4,5)(6,7)(10,11)(12,13)/rA:31cCCCCCCBrCCCCCCCCCFOCOCONCCN+CCOCC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s10;s9;d19;s19;d21;s8s21;s23;s24;s25;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23BrFN2O4+ |
All Atoms: | 54 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -23.7661 |
Area: | 605.174 |
Solvation: | -38.8954 |
Coulombic: | -20.9421 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 490.342 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.97 |
LogP (Chemaxon): | 0.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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