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Chemical ID: 6748678
Chemical ID:
6748678
Name [?]:
4-[(4-bromophenyl)-hydroxy-methylene]-5-(3-fluorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
SMILES [?]:
c1cc(cc(c1)F)C2C(=C(c3ccc(cc3)Br)O)C(=O)C(=O)N2CCO
InChi [?]:
InChI=1/C19H15BrFNO4/c20-13-6-4-11(5-7-13)17(24)15-16(12-2-1-3-14(21)10-12)22(8-9-23)19(26)18(15)25/h1-7,10,16,23-24H,8-9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,12,16,13,15,24,25,4,11,3,14,5,9,8,10,19,21,17,7,23,26,18,20,22/E:(4,5)(6,7)/rA:26cCCCCCCFCCCCCCCCCBrOCOCONCCO/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15BrFNO4 |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.1676 |
Area: | 526.963 |
Solvation: | -5.00646 |
Coulombic: | -65.1781 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 420.229 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.8 |
LogP (Chemaxon): | 2.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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