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Chemical ID: 7201904
Chemical ID:
7201904
Name [?]:
5-(4-fluorophenyl)-3-hydroxy-4-(2-methyl-4-propoxy-benzoyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCC[NH+]4CCOCC4)O
InChi [?]:
InChI=1/C28H33FN2O5/c1-3-15-36-22-9-10-23(19(2)18-22)26(32)24-25(20-5-7-21(29)8-6-20)31(28(34)27(24)33)12-4-11-30-13-16-35-17-14-30/h5-10,18,25,33H,3-4,11-17H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,11,2,28,21,25,22,24,6,7,29,27,31,35,3,32,34,10,9,20,23,5,8,14,19,12,15,16,26,30,18,13,36,17,33,4/E:(5,6)(7,8)(13,14)(16,17)/rA:36cCCCOCCCCCCCCOCCCONCCCCCCCFCCCN+CCOCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s8;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;s28;s29;s30;s31;s32;s33;s30s34;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34FN2O5+ |
All Atoms: | 70 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -22.7564 |
Area: | 695.777 |
Solvation: | -40.1508 |
Coulombic: | -28.0333 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 497.578 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.3 |
LogP (Chemaxon): | 1.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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