Chemical ID: 7180106

c1cc(cc(c1)Br)C2C(=C(c3ccc(cc3)F)O)C(=O)C(=O)N2CC[NH+]4CCOCC4
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

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Descriptor Annotations

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