ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4226611

Chemical ID:

4226611

Name [?]:

7-phenyl-6,7-diazabicyclo[3.3.0]oct-5-en-8-one

SMILES [?]:

c1ccc(cc1)N2C(=O)C3CCCC3=N2

InChi [?]:

InChI=1/C12H12N2O/c15-12-10-7-4-8-11(10)13-14(12)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

InChi Info:

AuxInfo=1/0/N:1,2,6,12,3,5,11,13,4,10,14,8,15,7,9/E:(2,3)(5,6)/rA:15cCCCCCCNCOCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;s10s13;s7d14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₂O
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	1

ZAP Information [?]

Total:	7.33828
Area:	363.423
Solvation:	-1.74729
Coulombic:	-15.748

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	200.237
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	1.61
LogP (Chemaxon):	2.81

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