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Chemical ID: 6510421
Chemical ID:
6510421
Name [?]:
3-(4-acetoxy-3-methoxy-phenyl)prop-2-enoic acid
SMILES [?]:
CC(=O)Oc1ccc(cc1OC)C=CC(=O)O
InChi [?]:
InChI=1/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,12,7,13,6,14,9,2,8,5,10,15,3,16,17,11,4/E:(14,15)/rA:17nCCOOCCCCCCOCCCCOO/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;w13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12O5 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.44473 |
Area: | 409.301 |
Solvation: | -4.7878 |
Coulombic: | -50.9086 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 236.221 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.34 |
LogP (Chemaxon): | 1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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