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Chemical ID: 5665767
Chemical ID:
5665767
Name [?]:
(4-fluorophenyl)-[1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4,5-dioxo-2-(4-pyridyl)pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
c1cc(ccc1C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccncc4)[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/h2-9,20,28H,1,10-15H2
InChi Info:
AuxInfo=1/1/N:16,1,5,2,4,25,29,26,28,17,15,19,23,20,22,24,6,3,8,9,7,13,11,31,27,18,10,30,14,12,21/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/rA:31cCCCCCCCCCNCOCOCCCN+CCOCCCCCNCCO-F/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;s10;d11;s8s11;d13;s10;s15;s16;s17;s18;s19;s20;s21;s18s22;s9;s24;d25;s26;d27;d24s28;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24FN3O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -43.5878 |
Area: | 604.664 |
Solvation: | -58.7044 |
Coulombic: | -16.3148 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 425.453 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.28 |
LogP (Chemaxon): | -1.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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