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Chemical ID: 7100239

Chemical ID:

7100239

Name [?]:

8-(p-tolyl)-1,5,7-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-9-carbaldehyde

SMILES [?]:

Cc1ccc(cc1)c2c(n3cccnc3n2)C=O

InChi [?]:

InChI=1/C14H11N3O/c1-10-3-5-11(6-4-10)13-12(9-18)17-8-2-7-15-14(17)16-13/h2-9H,1H3

InChi Info:

AuxInfo=1/0/N:1,12,3,7,4,6,13,11,17,2,5,9,8,15,14,16,10,18/E:(3,4)(5,6)/rA:18nCCCCCCCCCNCCCNCNCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;d11;s12;d13;s10s14;s8d15;s9;d17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁N₃O
All Atoms:	29
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.44696
Area:	412.579
Solvation:	-2.86752
Coulombic:	-25.6925

Bond Count [?]

All:	20
Single:	12
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	237.257
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	2.39
LogP (Chemaxon):	2.45

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value