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Chemical ID: 5139866
Chemical ID:
5139866
Name [?]:
3-[2-(4-ethoxyphenyl)-4-hydroxy-3-(4-methylbenzoyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILES [?]:
CCOc1ccc(cc1)C2C(=C(C(=O)N2CCC(=O)O)O)C(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C23H23NO6/c1-3-30-17-10-8-15(9-11-17)20-19(21(27)16-6-4-14(2)5-7-16)22(28)23(29)24(20)13-12-18(25)26/h4-11,20,28H,3,12-13H2,1-2H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,30,2,26,28,25,29,6,8,5,9,17,16,27,7,24,4,18,11,10,22,12,13,15,19,20,23,21,14,3/E:(4,5)(6,7)(8,9)(10,11)(25,26)/rA:30cCCOCCCCCCCCCCONCCCOOOCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;d18;s18;s12;s11;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23NO6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0212 |
Area: | 652.454 |
Solvation: | -6.29017 |
Coulombic: | -75.9432 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 409.432 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.51 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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