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Chemical ID: 4666680
Chemical ID:
4666680
Name [?]:
4-[4-[4-(3-carboxypropanoyl)phenyl]phenyl]-4-oxo-butanoic acid
SMILES [?]:
c1cc(ccc1c2ccc(cc2)C(=O)CCC(=O)O)C(=O)CCC(=O)O
InChi [?]:
InChI=1/C20H18O6/c21-17(9-11-19(23)24)15-5-1-13(2-6-15)14-3-7-16(8-4-14)18(22)10-12-20(25)26/h1-8H,9-12H2,(H,23,24)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,5,8,12,2,4,9,11,22,15,23,16,6,7,3,10,20,13,24,17,21,14,25,26,18,19/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)/gE:(1,2)/rA:26nCCCCCCCCCCCCCOCCCOOCOCCCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;d17;s17;s3;d20;s20;s22;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18O6 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0748 |
Area: | 606.463 |
Solvation: | -5.08678 |
Coulombic: | -67.2952 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 354.353 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.38 |
LogP (Chemaxon): | 1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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