ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6687697

Chemical ID:

6687697

Name [?]:

4-(2,2-difluorobenzo[1,3]dioxol-4-yl)-1H-pyrrole-3-carbonitrile

SMILES [?]:

c1cc(c2c(c1)OC(O2)(F)F)c3c[nH]cc3C#N

InChi [?]:

InChI=1/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H

InChi Info:

AuxInfo=1/0/N:1,2,6,17,15,13,16,3,12,5,4,8,10,11,18,14,7,9/E:(13,14)/rA:18nCCCCCCOCOFFCCNCCCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s4s8;s8;s8;s3;d12;s13;s14;s12d15;s16;t17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₆F₂N₂O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.35432
Area:	386.108
Solvation:	-2.29838
Coulombic:	-49.6786

Bond Count [?]

All:	20
Single:	14
Double:	5
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	248.185
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.78
LogP (Chemaxon):	3.03

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