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Chemical ID: 4647824

Chemical ID:

4647824

Name [?]:

2-(5-phenyl-2,6,7,9-tetrazabicyclo[4.3.0]nona-2,7,9-trien-3-yl)phenol

SMILES [?]:

c1ccc(cc1)C2CC(=Nc3n2ncn3)c4ccccc4O

InChi [?]:

InChI=1/C17H14N4O/c22-16-9-5-4-8-13(16)14-10-15(12-6-2-1-3-7-12)21-17(20-14)18-11-19-21/h1-9,11,15,22H,10H2

InChi Info:

AuxInfo=1/0/N:1,2,6,18,19,3,5,17,20,8,14,4,16,9,7,21,11,15,13,10,12,22/E:(2,3)(6,7)/rA:22cCCCCCCCCCNCNNCNCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s7s11;s12;d13;d11s14;s9;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₄N₄O
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	8.21551
Area:	470.085
Solvation:	-3.53661
Coulombic:	-35.0676

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	290.319
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.44
LogP (Chemaxon):	3.71

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