ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4260247

Chemical ID:

4260247

Name [?]:

(2-hydroxy-4-methoxy-phenyl)-(p-tolyl)methanone

SMILES [?]:

Cc1ccc(cc1)C(=O)c2ccc(cc2O)OC

InChi [?]:

InChI=1/C15H14O3/c1-10-3-5-11(6-4-10)15(17)13-8-7-12(18-2)9-14(13)16/h3-9,16H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,3,7,4,6,12,11,14,2,5,13,10,15,8,16,9,17/E:(3,4)(5,6)/rA:18nCCCCCCCCOCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;d11;s12;d13;d10s14;s15;s13;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₄O₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.12596
Area:	427.92
Solvation:	-3.57204
Coulombic:	-33.3599

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	242.27
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.95
LogP (Chemaxon):	3.85

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