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Chemical ID: 6654634

Chemical ID:

6654634

Name [?]:

3-(4-methoxyphenyl)-1,1-dimethyl-isobenzofuran

SMILES [?]:

CC1(c2ccccc2C(=[O+]1)c3ccc(cc3)OC)C

InChi [?]:

InChI=1/C17H17O2/c1-17(2)15-7-5-4-6-14(15)16(19-17)12-8-10-13(18-3)11-9-12/h4-11H,1-3H3/q+1

InChi Info:

AuxInfo=1/0/N:1,19,18,6,5,7,4,12,16,13,15,11,14,8,3,9,2,17,10/E:(1,2)(8,9)(10,11)/CRV:19+1/rA:19nCCCCCCCCCO+CCCCCCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2d9;s9;s11;d12;s13;d14;d11s15;s14;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇O₂₊
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	-16.1096
Area:	436.359
Solvation:	-27.0185
Coulombic:	12.8204

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	253.316
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.27
LogP (Chemaxon):	0.54

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value