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Chemical ID: 4585781

Chemical ID:

4585781

Name [?]:

5-(4-methoxyphenyl)-3-phenyl-2,6,7,9-tetrazabicyclo[4.3.0]nona-3,7,9-triene

SMILES [?]:

COc1ccc(cc1)C2C=C(Nc3n2ncn3)c4ccccc4

InChi [?]:

InChI=1/C18H16N4O/c1-23-15-9-7-14(8-10-15)17-11-16(13-5-3-2-4-6-13)21-18-19-12-20-22(17)18/h2-12,17H,1H3,(H,19,20,21)

InChi Info:

AuxInfo=1/1/N:1,21,20,22,19,23,5,7,4,8,10,16,18,6,3,11,9,13,17,15,12,14,2/E:(3,4)(5,6)(7,8)(9,10)/rA:23cCOCCCCCCCCCNCNNCNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;s9s13;s14;d15;d13s16;s11;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆N₄O
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	8.8726
Area:	500.679
Solvation:	-3.64438
Coulombic:	-32.4476

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	304.346
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.93
LogP (Chemaxon):	2.79

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