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Chemical ID: 3961023

Chemical ID:

3961023

Name [?]:

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

SMILES [?]:

c1cc(c(cc1C2C3=C(COC3=O)NC(=O)N2)F)F

InChi [?]:

InChI=1/C12H8F2N2O3/c13-6-2-1-5(3-7(6)14)10-9-8(4-19-11(9)17)15-12(18)16-10/h1-3,10H,4H2,(H2,15,16,18)

InChi Info:

AuxInfo=1/1/N:1,2,5,10,6,3,4,9,8,7,12,15,19,18,14,17,13,16,11/rA:19cCCCCCCCCCCOCONCONFF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;s10;s8s11;d12;s9;s14;d15;s7s15;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₈F₂N₂O₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	4.58347
Area:	393.477
Solvation:	-5.25346
Coulombic:	-59.009

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	266.2
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	0.7
LogP (Chemaxon):	-0.02

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