ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7694489

Chemical ID:

7694489

Name [?]:

None

SMILES [?]:

c1cc(oc1C(=O)NCCc2ccncc2)Br

InChi [?]:

InChI=1/C12H11BrN2O2/c13-11-2-1-10(17-11)12(16)15-8-5-9-3-6-14-7-4-9/h1-4,6-7H,5,8H2,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,2,12,16,10,13,15,9,11,5,3,6,17,14,8,7,4/E:(3,4)(6,7)/rA:17nCCCOCCONCCCCCNCCBr/rB:s1;d2;s3;d1s4;s5;d6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s3;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁BrN₂O₂
All Atoms:	28
Heavy Atoms:	17
Chiral Atoms:	None

ZAP Information [?]

Total:	8.58041
Area:	449.713
Solvation:	-2.66242
Coulombic:	-35.5209

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.55
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