ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7243127

Chemical ID:

7243127

Name [?]:

ethyl 9-bromo-3-chloro-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene-8-carboxylate

SMILES [?]:

CCOC(=O)c1c(n2cc(ccc2n1)Cl)Br

InChi [?]:

InChI=1/C10H8BrClN2O2/c1-2-16-10(15)8-9(11)14-5-6(12)3-4-7(14)13-8/h3-5H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,11,12,9,10,13,6,7,4,16,15,14,8,5,3/rA:16nCCOCOCCNCCCCCNClBr/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s8s12;s6d13;s10;s7;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₈BrClN₂O₂
All Atoms:	24
Heavy Atoms:	16
Chiral Atoms:	None

ZAP Information [?]

Total:	8.91808
Area:	424.32
Solvation:	-1.68992
Coulombic:	-32.9595

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.71
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