ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4771006

Chemical ID:

4771006

Name [?]:

ethyl 4-benzyloxybenzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)OCc2ccccc2

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,2,17,16,18,15,19,7,11,8,10,13,14,6,9,4,5,3,12/E:(4,5)(6,7)(8,9)(10,11)/rA:19nCCOCOCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;s13;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	8.93601
Area:	476.543
Solvation:	-2.97756
Coulombic:	-29.8267

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	256.296
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.01
LogP (Chemaxon):	3.46

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