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Chemical ID: 5670733
Chemical ID:
5670733
Name [?]:
(3-fluoro-4-isopropoxy-phenyl)-[2-(2-methoxyphenyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
CC(C)Oc1ccc(cc1F)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccccc4OC)[O-]
InChi [?]:
InChI=1/C28H33FN2O6/c1-18(2)37-23-10-9-19(17-21(23)29)26(32)24-25(20-7-4-5-8-22(20)35-3)31(28(34)27(24)33)12-6-11-30-13-15-36-16-14-30/h4-5,7-10,17-18,25,32H,6,11-16H2,1-3H3
InChi Info:
AuxInfo=1/1/N:1,3,36,31,32,21,30,33,7,6,22,20,24,28,25,27,9,2,8,29,10,34,5,13,14,12,18,16,11,23,15,37,19,17,35,26,4/E:(1,2)(13,14)(15,16)/rA:37cCCCOCCCCCCFCCCNCOCOCCCN+CCOCCCCCCCCOCO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s8;w12;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s23;s24;s25;s26;s23s27;s14;s29;d30;s31;d32;d29s33;s34;s35;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H33FN2O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -41.3587 |
Area: | 703.899 |
Solvation: | -58.9561 |
Coulombic: | -29.5504 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 512.57 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.24 |
LogP (Chemaxon): | -0.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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