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Chemical ID: 5657982
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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