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Chemical ID: 5786874

Chemical ID:

5786874

Name [?]:

2-(2-furylmethyl)-9-methyl-3,4,8-triazabicyclo[4.4.0]deca-2,9,11-triene-5,7-dione

SMILES [?]:

Cc1cc2c(n[nH]c(=O)c2c(=O)[nH]1)Cc3ccco3

InChi [?]:

InChI=1/C13H11N3O3/c1-7-5-9-10(6-8-3-2-4-19-8)15-16-13(18)11(9)12(17)14-7/h2-5H,6H2,1H3,(H,14,17)(H,16,18)

InChi Info:

AuxInfo=1/1/N:1,17,16,18,3,14,2,15,4,5,10,11,8,13,6,7,12,9,19/rA:19nCCCCCNNCOCCONCCCCCO/rB:s1;d2;s3;s4;d5;s6;s7;d8;d4s8;s10;d11;s2s11;s5;s14;d15;s16;d17;s15s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁N₃O₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	5.96908
Area:	425.107
Solvation:	-4.65861
Coulombic:	-43.7813

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	257.245
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	0.28
LogP (Chemaxon):	0.34

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