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Chemical ID: 6205683

Chemical ID:

6205683

Name [?]:

allyl 4-methyl-2-(3-pyridyl)-1,5,7,8,9-pentazabicyclo[4.3.0]nona-3,6,8-triene-3-carboxylate

SMILES [?]:

CC1=C(C(n2c(nnn2)N1)c3cccnc3)C(=O)OCC=C

InChi [?]:

InChI=1/C14H14N6O2/c1-3-7-22-13(21)11-9(2)16-14-17-18-19-20(14)12(11)10-5-4-6-15-8-10/h3-6,8,12H,1,7H2,2H3,(H,16,17,19)

InChi Info:

AuxInfo=1/1/N:22,1,21,13,12,14,20,16,2,11,3,4,17,6,15,10,7,8,9,5,18,19/rA:22cCCCCNCNNNNCCCCNCCOOCCC/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s2s6;s4;s11;d12;s13;d14;d11s15;s3;d17;s17;s19;s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄N₆O₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	9.04622
Area:	464.466
Solvation:	-2.56543
Coulombic:	-42.8346

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	298.3
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	0.46
LogP (Chemaxon):	0.19

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