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Chemical ID: 6658595
Chemical ID:
6658595
Name [?]:
4-(4-methoxy-1-naphthyl)-4-oxo-butanoic acid
SMILES [?]:
COc1ccc(c2c1cccc2)C(=O)CCC(=O)O
InChi [?]:
InChI=1/C15H14O4/c1-19-14-8-6-11(13(16)7-9-15(17)18)10-4-2-3-5-12(10)14/h2-6,8H,7,9H2,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,11,10,12,9,5,15,4,16,7,6,8,13,3,17,14,18,19,2/E:(17,18)/rA:19nCOCCCCCCCCCCCOCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s7d11;s6;d13;s13;s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14O4 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.20003 |
Area: | 447.701 |
Solvation: | -3.99248 |
Coulombic: | -41.4633 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 258.269 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.41 |
LogP (Chemaxon): | 1.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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