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Chemical ID: 6601375

Chemical ID:

6601375

Name [?]:

3-bromo-8-(4-methoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene

SMILES [?]:

COc1ccc(cc1)c2cn3cc(ccc3n2)Br

InChi [?]:

InChI=1/C14H11BrN2O/c1-18-12-5-2-10(3-6-12)13-9-17-8-11(15)4-7-14(17)16-13/h2-9H,1H3

InChi Info:

AuxInfo=1/0/N:1,5,7,14,4,8,15,12,10,6,13,3,9,16,18,17,11,2/E:(2,3)(5,6)/rA:18nCOCCCCCCCCNCCCCCNBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s13;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁BrN₂O
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.10494
Area:	435.246
Solvation:	-2.7762
Coulombic:	-19.2974

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	303.154
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.57
LogP (Chemaxon):	3.96

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