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Chemical ID: 4184807
Chemical ID:
4184807
Name [?]:
3-benzyl-4-methoxy-4a,8a-dihydrochromen-2-one
SMILES [?]:
COC1=C(C(=O)OC2C1C=CC=C2)Cc3ccccc3
InChi [?]:
InChI=1/C17H16O3/c1-19-16-13-9-5-6-10-15(13)20-17(18)14(16)11-12-7-3-2-4-8-12/h2-10,13,15H,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,17,19,11,12,16,20,10,13,14,15,9,4,8,3,5,6,2,7/E:(3,4)(7,8)/rA:20cCOCCCOOCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;s5;s7;s3s8;s9;d10;s11;s8d12;s4;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.76954 |
Area: | 434.25 |
Solvation: | -3.08672 |
Coulombic: | -29.3203 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 268.307 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.8 |
LogP (Chemaxon): | 1.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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