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Chemical ID: 6913622
Chemical ID:
6913622
Name [?]:
5-(tetralin-2-yloxymethyl)furan-2-carboxylic acid
SMILES [?]:
c1cc2c(cc1OCc3ccc(o3)C(=O)O)CCCC2
InChi [?]:
InChI=1/C16H16O4/c17-16(18)15-8-7-14(20-15)10-19-13-6-5-11-3-1-2-4-12(11)9-13/h5-9H,1-4,10H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:19,18,20,17,2,1,10,11,5,8,3,4,6,9,12,14,15,16,7,13/E:(17,18)/rA:20nCCCCCCOCCCCCOCOOCCCC/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;s9s12;s12;d14;s14;s4;s17;s18;s3s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16O4 |
All Atoms: | 36 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.024 |
Area: | 472.169 |
Solvation: | -3.78022 |
Coulombic: | -44.3989 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 272.296 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.43 |
LogP (Chemaxon): | 3.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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