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Chemical ID: 5120770

Chemical ID:

5120770

Name [?]:

9-phenyl-2,3,4,8,9-pentazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-ol

SMILES [?]:

c1ccc(cc1)n2c3c(cn2)c(nnn3)O

InChi [?]:

InChI=1/C10H7N5O/c16-10-8-6-11-15(9(8)12-14-13-10)7-4-2-1-3-5-7/h1-6H,(H,12,13,16)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,10,4,9,8,12,11,15,13,14,7,16/E:(2,3)(4,5)/rA:16nCCCCCCNCCCNCNNNO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s7d10;d9;s12;d13;d8s14;s12;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₇N₅O
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	6.91988
Area:	370.0
Solvation:	-2.33013
Coulombic:	-26.3571

Bond Count [?]

All:	18
Single:	11
Double:	7
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	213.196
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	1.66
LogP (Chemaxon):	1.15

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