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Chemical ID: 7153341
Chemical ID:
7153341
Name [?]:
4-(2,5-dimethylbenzoyl)-3-hydroxy-5-(3-nitrophenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CC[NH+]4CCOCC4)O)C
InChi [?]:
InChI=1/C25H27N3O6/c1-16-6-7-17(2)20(14-16)23(29)21-22(18-4-3-5-19(15-18)28(32)33)27(25(31)24(21)30)9-8-26-10-12-34-13-11-26/h3-7,14-15,22,30H,8-13H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,34,18,17,19,3,4,26,25,28,32,29,31,7,21,2,5,16,20,6,10,15,8,11,12,27,14,22,9,33,13,23,24,30/E:(10,11)(12,13)(32,33)/CRV:28.5/rA:34cCCCCCCCCOCCCONCCCCCCCN+OO-CCN+CCOCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s14;s25;s26;s27;s28;s29;s30;s27s31;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N3O6+ |
All Atoms: | 62 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -29.7958 |
Area: | 634.384 |
Solvation: | -45.6554 |
Coulombic: | -25.1765 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 466.506 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 3.29 |
LogP (Chemaxon): | 1.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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