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Chemical ID: 4941388

Chemical ID:

4941388

Name [?]:

N-benzyl-9-methyl-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-amine

SMILES [?]:

Cn1c2c(cn1)c(ncn2)NCc3ccccc3

InChi [?]:

InChI=1/C13H13N5/c1-18-13-11(8-17-18)12(15-9-16-13)14-7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,14,15,16)

InChi Info:

AuxInfo=1/1/N:1,16,15,17,14,18,12,5,9,13,4,7,3,11,8,10,6,2/E:(3,4)(5,6)/rA:18nCNCCCNCNCNNCCCCCCC/rB:s1;s2;s3;s4;s2d5;d4;s7;d8;d3s9;s7;s11;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃N₅
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.44686
Area:	430.853
Solvation:	-2.32445
Coulombic:	-28.3655

Bond Count [?]

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

Chemical Properties

Molecular Weight:	239.276
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	2.47
LogP (Chemaxon):	2.06

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