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Chemical ID: 5574394
Chemical ID:
5574394
Name [?]:
2-(3-benzyloxy-4-methoxy-phenyl)acetic acid
SMILES [?]:
COc1ccc(cc1OCc2ccccc2)CC(=O)O
InChi [?]:
InChI=1/C16H16O4/c1-19-14-8-7-13(10-16(17)18)9-15(14)20-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,14,13,15,12,16,5,4,7,17,10,11,6,3,8,18,19,20,2,9/E:(3,4)(5,6)(17,18)/rA:20nCOCCCCCCOCCCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s6;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16O4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.13369 |
Area: | 482.467 |
Solvation: | -5.92798 |
Coulombic: | -41.3916 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 272.296 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.72 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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