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Chemical ID: 3961016

Chemical ID:

3961016

Name [?]:

2-(1-naphthyl)-8-oxa-3,5-diazabicyclo[4.3.0]non-10-ene-4,9-dione

SMILES [?]:

c1ccc2c(c1)cccc2C3C4=C(COC4=O)NC(=O)N3

InChi [?]:

InChI=1/C16H12N2O3/c19-15-13-12(8-21-15)17-16(20)18-14(13)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,14H,8H2,(H2,17,18,20)

InChi Info:

AuxInfo=1/1/N:1,2,8,6,7,3,9,14,5,4,10,13,12,11,16,19,18,21,17,20,15/rA:21cCCCCCCCCCCCCCCOCONCON/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;d12;s13;s14;s12s15;d16;s13;s18;d19;s11s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₂N₂O₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	7.22932
Area:	434.682
Solvation:	-3.63772
Coulombic:	-53.656

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	280.278
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.64
LogP (Chemaxon):	0.7

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