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Chemical ID: 6633584
Chemical ID:
6633584
Name [?]:
5-(3-hydroxy-4-methoxy-phenyl)pentanoic acid
SMILES [?]:
COc1ccc(cc1O)CCCCC(=O)O
InChi [?]:
InChI=1/C12H16O4/c1-16-11-7-6-9(8-10(11)13)4-2-3-5-12(14)15/h6-8,13H,2-5H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,11,12,10,13,5,4,7,6,8,3,14,9,15,16,2/E:(14,15)/rA:16nCOCCCCCCOCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;s11;s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16O4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.28121 |
Area: | 431.225 |
Solvation: | -4.49942 |
Coulombic: | -49.5825 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 224.253 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.27 |
LogP (Chemaxon): | 2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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