ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4655663

Chemical ID:

4655663

Name [?]:

1-(2-methyl-3-phenyl-oxiran-2-yl)-3-phenyl-prop-2-en-1-one

SMILES [?]:

CC1(C(O1)c2ccccc2)C(=O)C=Cc3ccccc3

InChi [?]:

InChI=1/C18H16O2/c1-18(17(20-18)15-10-6-3-7-11-15)16(19)13-12-14-8-4-2-5-9-14/h2-13,17H,1H3

InChi Info:

AuxInfo=1/0/N:1,18,8,17,19,7,9,16,20,6,10,14,13,15,5,11,3,2,12,4/E:(4,5)(6,7)(8,9)(10,11)/rA:20cCCCOCCCCCCCOCCCCCCCC/rB:s1;s2;s2s3;s3;s5;d6;s7;d8;d5s9;s2;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆O₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	2

ZAP Information [?]

Total:	7.75401
Area:	445.33
Solvation:	-3.37924
Coulombic:	-20.8079

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	4
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	264.318
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.43
LogP (Chemaxon):	4.49

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value