ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5217217

Chemical ID:

5217217

Name [?]:

ethyl 7,8-dimethoxynaphthalene-2-carboxylate

SMILES [?]:

CCOC(=O)c1ccc2ccc(c(c2c1)OC)OC

InChi [?]:

InChI=1/C15H16O4/c1-4-19-15(16)11-6-5-10-7-8-13(17-2)14(18-3)12(10)9-11/h5-9H,4H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,19,17,2,8,7,10,11,15,9,6,14,12,13,4,5,18,16,3/rA:19nCCOCOCCCCCCCCCCOCOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d10;s11;d12;d9s13;d6s14;s13;s16;s12;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₆O₄
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	7.05317
Area:	453.483
Solvation:	-4.28391
Coulombic:	-35.6566

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	260.285
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.21
LogP (Chemaxon):	2.43

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