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Chemical ID: 6651281

Chemical ID:

6651281

Name [?]:

1-[9-amino-4-(2-oxobutyl)-1,2,5,7,8-pentazabicyclo[4.3.0]nona-2,4,6,8-tetraen-3-yl]butan-2-one

SMILES [?]:

CCC(=O)Cc1c(nn2c(nnc2n1)N)CC(=O)CC

InChi [?]:

InChI=1/C12H16N6O2/c1-3-7(19)5-9-10(6-8(20)4-2)17-18-11(13)15-16-12(18)14-9/h3-6H2,1-2H3,(H2,13,15)

InChi Info:

AuxInfo=1/1/N:1,20,2,19,5,16,3,17,6,7,10,13,15,14,11,12,8,9,4,18/rA:20nCCCOCCCNNCNNCNNCCOCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;s9;d10;s11;s9d12;d6s13;s10;s7;s16;d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₆N₆O₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	5.71378
Area:	452.805
Solvation:	-5.60635
Coulombic:	-43.8446

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	276.295
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	-0.06
LogP (Chemaxon):	1.25

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