ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5788075

Chemical ID:

5788075

Name [?]:

1-methoxy-4-(4-methoxyphenyl)-benzene

SMILES [?]:

COc1ccc(cc1)c2ccc(cc2)OC

InChi [?]:

InChI=1/C14H14O2/c1-15-13-7-3-11(4-8-13)12-5-9-14(16-2)10-6-12/h3-10H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,5,7,10,14,4,8,11,13,6,9,3,12,2,15/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/rA:16nCOCCCCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;d9s13;s12;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄O₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	6.42546
Area:	399.477
Solvation:	-3.56146
Coulombic:	-16.2479

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	214.26
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.79
LogP (Chemaxon):	3.23

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