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Chemical ID: 5694998
Chemical ID:
5694998
Name [?]:
[1-(3-dimethylammoniopropyl)-2-(4-fluorophenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-isobutoxy-2-methyl-phenyl)-methanolate
SMILES [?]:
Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)F)[O-])OCC(C)C
InChi [?]:
InChI=1/C27H33FN2O4/c1-17(2)16-34-21-11-12-22(18(3)15-21)25(31)23-24(19-7-9-20(28)10-8-19)30(27(33)26(23)32)14-6-13-29(4)5/h7-12,15,17,24,31H,6,13-14,16H2,1-5H3
InChi Info:
AuxInfo=1/1/N:33,34,1,20,21,17,23,27,24,26,5,6,18,16,3,31,32,2,22,25,4,7,9,10,8,14,12,28,19,11,29,15,13,30/E:(1,2)(4,5)(7,8)(9,10)/rA:34cCCCCCCCCCCNCOCOCCCN+CCCCCCCCFO-OCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s19;s19;s10;s22;d23;s24;d25;d22s26;s25;s8;s4;s30;s31;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33FN2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -41.1045 |
Area: | 684.262 |
Solvation: | -58.2111 |
Coulombic: | -13.9948 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 468.56 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.36 |
LogP (Chemaxon): | 0.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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