ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6911803

Chemical ID:

6911803

Name [?]:

9-bromo-7-phenyl-6,8-diazabicyclo[4.3.0]nona-2,4,7,9-tetraene

SMILES [?]:

c1ccc(cc1)c2nc(c3n2cccc3)Br

InChi [?]:

InChI=1/C13H9BrN2/c14-12-11-8-4-5-9-16(11)13(15-12)10-6-2-1-3-7-10/h1-9H

InChi Info:

AuxInfo=1/0/N:1,2,6,14,13,3,5,15,12,4,10,9,7,16,8,11/E:(2,3)(6,7)/rA:16nCCCCCCCNCCNCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;d12;s13;s10d14;s9;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₉BrN₂
All Atoms:	25
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.51383
Area:	389.043
Solvation:	-1.21224
Coulombic:	-14.5488

Bond Count [?]

All:	18
Single:	11
Double:	7
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	273.128
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	3.75
LogP (Chemaxon):	4.4

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