ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5201581

Chemical ID:

5201581

Name [?]:

8-phenyl-2,4,7,8-tetrazabicyclo[3.3.0]octa-6,9-dien-3-one

SMILES [?]:

c1ccc(cc1)n2c3c(cn2)[nH]c(=O)[nH]3

InChi [?]:

InChI=1/C10H8N4O/c15-10-12-8-6-11-14(9(8)13-10)7-4-2-1-3-5-7/h1-6H,(H2,12,13,15)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,10,4,9,8,13,11,12,15,7,14/E:(2,3)(4,5)/rA:15nCCCCCCNCCCNNCON/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s9;s12;d13;s8s13;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₈N₄O
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	6.70767
Area:	357.874
Solvation:	-2.23918
Coulombic:	-39.255

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	200.197
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	1.42
LogP (Chemaxon):	2.21

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value