ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4728673

Chemical ID:

4728673

Name [?]:

1-(2-benzyloxy-4-methoxy-phenyl)ethanone

SMILES [?]:

CC(=O)c1ccc(cc1OCc2ccccc2)OC

InChi [?]:

InChI=1/C16H16O3/c1-12(17)15-9-8-14(18-2)10-16(15)19-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,15,14,16,13,17,6,5,8,11,2,12,7,4,9,3,18,10/E:(4,5)(6,7)/rA:19nCCOCCCCCCOCCCCCCCOC/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s7;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆O₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	5.95451
Area:	458.545
Solvation:	-5.50911
Coulombic:	-21.8433

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	256.296
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.4
LogP (Chemaxon):	2.63

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value