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Chemical ID: 4221877
Chemical ID:
4221877
Name [?]:
7,8-dimethyl-4-phenyl-chroman-2-one
SMILES [?]:
Cc1ccc2c(c1C)OC(=O)CC2c3ccccc3
InChi [?]:
InChI=1/C17H16O2/c1-11-8-9-14-15(13-6-4-3-5-7-13)10-16(18)19-17(14)12(11)2/h3-9,15H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,17,16,18,15,19,3,4,12,2,7,14,5,13,10,6,11,9/E:(4,5)(6,7)/rA:19cCCCCCCCCOCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s5s12;s13;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.56808 |
Area: | 429.979 |
Solvation: | -2.18139 |
Coulombic: | -19.6812 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 252.308 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.64 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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