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Chemical ID: 5162385

Chemical ID:

5162385

Name [?]:

8-benzyl-5,8-diazabicyclo[4.3.0]nona-2,4,10-triene-7,9-dione

SMILES [?]:

c1ccc(cc1)CN2C(=O)c3cccnc3C2=O

InChi [?]:

InChI=1/C14H10N2O2/c17-13-11-7-4-8-15-12(11)14(18)16(13)9-10-5-2-1-3-6-10/h1-8H,9H2

InChi Info:

AuxInfo=1/0/N:1,2,6,13,3,5,12,14,7,4,11,16,9,17,15,8,10,18/E:(2,3)(5,6)/rA:18nCCCCCCCNCOCCCCNCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;d17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₀N₂O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.64303
Area:	406.245
Solvation:	-2.51309
Coulombic:	-33.3231

Bond Count [?]

All:	20
Single:	12
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	238.241
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	1.68
LogP (Chemaxon):	1.49

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