ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7688232

Chemical ID:

7688232

Name [?]:

None

SMILES [?]:

COc1cc(cc(c1OCC#N)Br)CNCCc2ccccc2

InChi [?]:

InChI=1/C18H19BrN2O2/c1-22-17-12-15(11-16(19)18(17)23-10-8-20)13-21-9-7-14-5-3-2-4-6-14/h2-6,11-12,21H,7,9-10,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,21,20,22,19,23,17,11,16,10,6,4,14,18,5,7,3,8,13,12,15,2,9/E:(3,4)(5,6)/rA:23nCOCCCCCCOCCNBrCNCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;t11;s7;s5;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉BrN₂O₂
All Atoms:	42
Heavy Atoms:	23
Chiral Atoms:	None

ZAP Information [?]

Total:	9.68544
Area:	574.762
Solvation:	-4.68361
Coulombic:	-28.8046

Bond Count [?]

All:	24
Single:	17
Double:	6
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.25
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

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

Chemical Mix	Source	External ID	Descriptor	Value