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Chemical ID: 5252073
Chemical ID:
5252073
Name [?]:
4-acetoxy-3-methoxy-benzoic acid
SMILES [?]:
CC(=O)Oc1ccc(cc1OC)C(=O)O
InChi [?]:
InChI=1/C10H10O5/c1-6(11)15-8-4-3-7(10(12)13)5-9(8)14-2/h3-5H,1-2H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,12,7,6,9,2,8,5,10,13,3,14,15,11,4/E:(12,13)/rA:15nCCOOCCCCCCOCCOO/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10O5 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.41198 |
Area: | 380.499 |
Solvation: | -4.1005 |
Coulombic: | -51.212 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 210.183 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.07 |
LogP (Chemaxon): | 0.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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