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Chemical ID: 3968033

Chemical ID:

3968033

Name [?]:

N-(3-bromophenyl)-N'-methyl-3,5,8-triazabicyclo[4.4.0]deca-2,4,6,8,10-pentaene-2,9-diamine

SMILES [?]:

CNc1cc2c(cn1)ncnc2Nc3cccc(c3)Br

InChi [?]:

InChI=1/C14H12BrN5/c1-16-13-6-11-12(7-17-13)18-8-19-14(11)20-10-4-2-3-9(15)5-10/h2-8H,1H3,(H,16,17)(H,18,19,20)

InChi Info:

AuxInfo=1/1/N:1,16,17,15,19,4,7,10,18,14,5,6,3,12,20,2,8,9,11,13/rA:20nCNCCCCCNNCNCNCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s5d11;s12;s13;s14;d15;s16;d17;d14s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂BrN₅
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.35392
Area:	466.227
Solvation:	-2.30175
Coulombic:	-38.6872

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	330.183
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	2.52
LogP (Chemaxon):	3.02

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