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Chemical ID: 4731793
Chemical ID:
4731793
Name [?]:
3-butoxy-4-methoxy-benzoic acid
SMILES [?]:
CCCCOc1cc(ccc1OC)C(=O)O
InChi [?]:
InChI=1/C12H16O4/c1-3-4-7-16-11-8-9(12(13)14)5-6-10(11)15-2/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,13,2,3,9,10,4,7,8,11,6,14,15,16,12,5/E:(13,14)/rA:16nCCCCOCCCCCCOCCOO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s8;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16O4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.99204 |
Area: | 424.922 |
Solvation: | -4.631 |
Coulombic: | -42.0985 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 224.253 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.55 |
LogP (Chemaxon): | 2.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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