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Chemical ID: 7190016

Chemical ID:

7190016

Name [?]:

2-(3-furyl)-4-methyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene-3-carboxamide

SMILES [?]:

CC1=C(C(n2c(ncn2)N1)c3ccoc3)C(=O)N

InChi [?]:

InChI=1/C11H11N5O2/c1-6-8(10(12)17)9(7-2-3-18-4-7)16-11(15-6)13-5-14-16/h2-5,9H,1H3,(H2,12,17)(H,13,14,15)

InChi Info:

AuxInfo=1/1/N:1,12,13,15,8,2,11,3,4,16,6,18,7,9,10,5,17,14/rA:18cCCCCNCNCNNCCCOCCON/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s2s6;s4;s11;d12;s13;d11s14;s3;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₁N₅O₂
All Atoms:	29
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	5.88314
Area:	387.486
Solvation:	-3.804
Coulombic:	-53.1641

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	245.238
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	-0.62
LogP (Chemaxon):	-0.69

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value