ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4694950

Chemical ID:

4694950

Name [?]:

(5,7-dichloro-3-methyl-benzofuran-2-yl)-phenyl-methanone

SMILES [?]:

Cc1c2cc(cc(c2oc1C(=O)c3ccccc3)Cl)Cl

InChi [?]:

InChI=1/C16H10Cl2O2/c1-9-12-7-11(17)8-13(18)16(12)20-15(9)14(19)10-5-3-2-4-6-10/h2-8H,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,14,18,4,6,2,13,5,3,7,11,10,8,20,19,12,9/E:(3,4)(5,6)/rA:20nCCCCCCCCOCCOCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₀Cl₂O₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	10.267
Area:	474.034
Solvation:	-1.58381
Coulombic:	-20.8767

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	305.155
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	5.02
LogP (Chemaxon):	5.11

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value