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Chemical ID: 3966633
Chemical ID:
3966633
Name [?]:
4-oxo-4-(4-phenylphenyl)-butanoic acid
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)C(=O)CCC(=O)O
InChi [?]:
InChI=1/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,8,12,9,11,15,16,4,7,10,13,17,14,18,19/E:(2,3)(4,5)(6,7)(8,9)(18,19)/rA:19nCCCCCCCCCCCCCOCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.68183 |
Area: | 465.088 |
Solvation: | -2.94538 |
Coulombic: | -35.6124 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 254.281 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.17 |
LogP (Chemaxon): | 2.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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