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Chemical ID: 4910121

Chemical ID:

4910121

Name [?]:

8-methyl-5-phenyl-7-oxa-1,3-diazabicyclo[4.3.0]non-5-ene-2,4-dione

SMILES [?]:

CC1Cn2c(c(c(=O)[nH]c2=O)c3ccccc3)O1

InChi [?]:

InChI=1/C13H12N2O3/c1-8-7-15-12(18-8)10(11(16)14-13(15)17)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,16,17)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,13,17,3,2,12,6,7,5,10,9,4,8,11,18/E:(3,4)(5,6)/rA:18cCCCNCCCONCOCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;s7;s4s9;d10;s6;s12;d13;s14;d15;d12s16;s2s5;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₂N₂O₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	7.38235
Area:	409.063
Solvation:	-2.84424
Coulombic:	-47.5283

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	244.246
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	1.78
LogP (Chemaxon):	1.61

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