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Chemical ID: 4774582

Chemical ID:

4774582

Name [?]:

1,7-bis(4-methoxyphenyl)heptan-3-one

SMILES [?]:

COc1ccc(cc1)CCCCC(=O)CCc2ccc(cc2)OC

InChi [?]:

InChI=1/C21H26O3/c1-23-20-13-8-17(9-14-20)5-3-4-6-19(22)12-7-18-10-15-21(24-2)16-11-18/h8-11,13-16H,3-7,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,24,10,11,9,12,16,5,7,18,22,15,4,8,19,21,6,17,13,3,20,14,2,23/E:(8,9)(10,11)(13,14)(15,16)/rA:24nCOCCCCCCCCCCCOCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₆O₃
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.92265
Area:	597.354
Solvation:	-5.01119
Coulombic:	-23.3225

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	326.429
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.55
LogP (Chemaxon):	5.15

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