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Chemical ID: 5226537

Chemical ID:

5226537

Name [?]:

5-(2-furylmethyl)-2,9-dimethyl-3,4,7,8-tetrazabicyclo[4.3.0]nona-2,4,8,10-tetraene

SMILES [?]:

Cc1c2c(nnc(c2[nH]n1)Cc3ccco3)C

InChi [?]:

InChI=1/C12H12N4O/c1-7-11-8(2)14-16-12(11)10(15-13-7)6-9-4-3-5-17-9/h3-5H,6H2,1-2H3,(H,14,16)

InChi Info:

AuxInfo=1/1/N:17,1,14,13,15,11,4,2,12,7,3,8,5,10,6,9,16/rA:17nCCCCNNCCNNCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s7;s11;d12;s13;d14;s12s15;s4;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₄O
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	6.25068
Area:	396.76
Solvation:	-3.66832
Coulombic:	-16.723

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	228.25
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	1.07
LogP (Chemaxon):	0.43

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