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Chemical ID: 4727459
Chemical ID:
4727459
Name [?]:
2,2-dimethyl-3H-benzofuran-7-carbaldehyde
SMILES [?]:
CC1(Cc2cccc(c2O1)C=O)C
InChi [?]:
InChI=1/C11H12O2/c1-11(2)6-8-4-3-5-9(7-12)10(8)13-11/h3-5,7H,6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,6,5,7,3,11,4,8,9,2,12,10/E:(1,2)/rA:13nCCCCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2s9;s8;d11;s2;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12O2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.2179 |
Area: | 340.025 |
Solvation: | -2.28272 |
Coulombic: | -16.0315 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 176.212 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.36 |
LogP (Chemaxon): | 1.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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