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Chemical ID: 4197561
Chemical ID:
4197561
Name [?]:
2-benzylidene-6-methoxy-tetralin-1-one
SMILES [?]:
COc1ccc2c(c1)CCC(=Cc3ccccc3)C2=O
InChi [?]:
InChI=1/C18H16O2/c1-20-16-9-10-17-14(12-16)7-8-15(18(17)19)11-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,14,18,9,10,4,5,12,8,13,7,11,3,6,19,20,2/E:(3,4)(5,6)/rA:20nCOCCCCCCCCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s6s11;d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.39631 |
Area: | 455.788 |
Solvation: | -2.9984 |
Coulombic: | -18.4809 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 264.318 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.79 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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