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Chemical ID: 6331940

Chemical ID:

6331940

Name [?]:

[8-(4-bromophenyl)-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl]methanamine

SMILES [?]:

Cc1ccn2c(c1)nc(c2CN)c3ccc(cc3)Br

InChi [?]:

InChI=1/C15H14BrN3/c1-10-6-7-19-13(9-17)15(18-14(19)8-10)11-2-4-12(16)5-3-11/h2-8H,9,17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,18,15,17,3,4,7,11,2,13,16,10,6,9,19,12,8,5/E:(2,3)(4,5)/rA:19nCCCCNCCNCCCNCCCCCCBr/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s9;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₄BrN₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.31872
Area:	452.266
Solvation:	-1.98794
Coulombic:	-24.7034

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	316.196
H-Bond Donors:	2
H-Bond Acceptors:	1
XLogP:	3.23
LogP (Chemaxon):	3.56

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value