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Chemical ID: 7048525

Chemical ID:

7048525

Name [?]:

2-[2-[(4-chlorophenyl)methylene]-3-oxo-benzofuran-6-yl]oxyacetonitrile

SMILES [?]:

c1cc(ccc1C=C2C(=O)c3ccc(cc3O2)OCC#N)Cl

InChi [?]:

InChI=1/C17H10ClNO3/c18-12-3-1-11(2-4-12)9-16-17(20)14-6-5-13(21-8-7-19)10-15(14)22-16/h1-6,9-10H,8H2

InChi Info:

AuxInfo=1/0/N:1,5,2,4,13,12,20,19,7,15,6,3,14,11,16,8,9,22,21,10,18,17/E:(1,2)(3,4)/rA:22nCCCCCCCCCOCCCCCCOOCCNCl/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;s14;s18;s19;t20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₀ClNO₃
All Atoms:	32
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.14189
Area:	524.188
Solvation:	-3.9628
Coulombic:	-28.9657

Bond Count [?]

All:	24
Single:	15
Double:	8
Rotors:	3
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	311.719
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.66
LogP (Chemaxon):	3.48

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