Chemical ID: 5657982

c1cc(cc(c1)Br)C2C(=C(c3ccc(cc3)F)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4
Chemical ID:
5657982
Name [?]:
[2-(3-bromophenyl)-4,5-dioxo-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)-methanolate
SMILES [?]:
c1cc(cc(c1)Br)C2C(=C(c3ccc(cc3)F)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4
InChi [?]:
InChI=1/C23H16BrFN2O3/c24-17-5-1-4-16(11-17)20-19(21(28)15-6-8-18(25)9-7-15)22(29)23(30)27(20)13-14-3-2-10-26-12-14/h1-12,20,28H,13H2
InChi Info:
AuxInfo=1/1/N:1,27,26,2,6,12,16,13,15,28,4,30,24,25,11,3,5,14,9,8,10,19,21,7,17,29,23,18,20,22/E:(6,7)(8,9)/rA:30cCCCCCCBrCCCCCCCCCFO-COCONCCCCCN+C/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;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H16BrFN2O3
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:-43.4233
Area:588.979
Solvation:-58.1477
Coulombic:-29.2404
Bond Count [?]
All:33
Single:21
Double:12
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:467.287
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.97
LogP (Chemaxon):2.52

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Experimental Annotations

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Descriptor Annotations

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