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Chemical ID: 6533416

Chemical ID:

6533416

Name [?]:

8-(4-bromophenyl)-4-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraene

SMILES [?]:

Cc1ccc2nc(cn2c1)c3ccc(cc3)Br

InChi [?]:

InChI=1/C14H11BrN2/c1-10-2-7-14-16-13(9-17(14)8-10)11-3-5-12(15)6-4-11/h2-9H,1H3

InChi Info:

AuxInfo=1/0/N:1,3,12,16,13,15,4,10,8,2,11,14,7,5,17,6,9/E:(3,4)(5,6)/rA:17nCCCCCNCCNCCCCCCCBr/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s7;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁BrN₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.88301
Area:	416.972
Solvation:	-1.5413
Coulombic:	-12.7369

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	287.155
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	3.88
LogP (Chemaxon):	4.68

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value