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Chemical ID: 5662591
Chemical ID:
5662591
Name [?]:
(4-fluorophenyl)-[1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(c3ccc(cc3)F)[O-])C(=O)C(=O)N2CCC[NH+]4CCOCC4
InChi [?]:
InChI=1/C27H31FN2O5/c1-2-16-35-22-10-6-19(7-11-22)24-23(25(31)20-4-8-21(28)9-5-20)26(32)27(33)30(24)13-3-12-29-14-17-34-18-15-29/h4-11,24,31H,2-3,12-18H2,1H3
InChi Info:
AuxInfo=1/1/N:1,2,28,15,19,7,9,16,18,6,10,29,27,31,35,3,32,34,8,14,17,5,12,11,13,22,24,20,30,26,21,23,25,33,4/E:(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)/rA:35cCCCOCCCCCCCCCCCCCCCFO-COCONCCCN+CCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s13;s12;d22;s22;d24;s11s24;s26;s27;s28;s29;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31FN2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -42.5379 |
Area: | 714.814 |
Solvation: | -60.4083 |
Coulombic: | -19.5939 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 482.544 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.22 |
LogP (Chemaxon): | 0.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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