ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7529218

Chemical ID:

7529218

Name [?]:

4-[(3-bromophenyl)methoxy]-3-methoxy-benzonitrile

SMILES [?]:

COc1cc(ccc1OCc2cccc(c2)Br)C#N

InChi [?]:

InChI=1/C15H12BrNO2/c1-18-15-8-11(9-17)5-6-14(15)19-10-12-3-2-4-13(16)7-12/h2-8H,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,13,12,14,6,7,16,4,18,10,5,11,15,8,3,17,19,2,9/rA:19nCOCCCCCCOCCCCCCCBrCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s5;t18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₂BrNO₂
All Atoms:	31
Heavy Atoms:	19
Chiral Atoms:	None

ZAP Information [?]

Total:	7.25157
Area:	479.327
Solvation:	-4.73161
Coulombic:	-18.8096

Bond Count [?]

All:	20
Single:	13
Double:	6
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.81
LogP (Chemaxon):	None

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