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Chemical ID: 7159941
Chemical ID:
7159941
Name [?]:
4-(4-fluorobenzoyl)-3-hydroxy-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
c1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccncc3)CCC[NH+]4CCOCC4)O)F
InChi [?]:
InChI=1/C23H24FN3O4/c24-18-4-2-17(3-5-18)21(28)19-20(16-6-8-25-9-7-16)27(23(30)22(19)29)11-1-10-26-12-14-31-15-13-26/h2-9,20,29H,1,10-15H2/p+1
InChi Info:
AuxInfo=1/1/N:22,1,5,2,4,16,20,17,19,23,21,25,29,26,28,15,6,3,9,14,7,10,11,31,18,24,13,8,30,12,27/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/rA:31cCCCCCCCOCCCONCCCCNCCCCCN+CCOCCOF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;d9;s10;d11;s11;s9s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;s23;s24;s25;s26;s27;s24s28;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25FN3O4+ |
All Atoms: | 56 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -23.6243 |
Area: | 617.757 |
Solvation: | -39.0682 |
Coulombic: | -24.3088 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 426.461 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.92 |
LogP (Chemaxon): | -1.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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