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Chemical ID: 4546711

Chemical ID:

4546711

Name [?]:

5-methyl-7-phenyl-2,6,7-triazabicyclo[4.3.0]nona-4,9-diene-3,8-dione

SMILES [?]:

Cc1cc(=O)[nH]c2n1n(c(=O)c2)c3ccccc3

InChi [?]:

InChI=1/C13H11N3O2/c1-9-7-12(17)14-11-8-13(18)16(15(9)11)10-5-3-2-4-6-10/h2-8H,1H3,(H,14,17)

InChi Info:

AuxInfo=1/1/N:1,16,15,17,14,18,3,12,2,13,7,4,10,6,8,9,5,11/E:(3,4)(5,6)/rA:18nCCCCONCNNCOCCCCCCC/rB:s1;d2;s3;d4;s4;s6;s2s7;s8;s9;d10;d7s10;s9;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁N₃O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	6.97476
Area:	392.4
Solvation:	-2.83524
Coulombic:	-37.0523

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	241.245
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	0.97
LogP (Chemaxon):	1.75

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