ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5179584

Chemical ID:

5179584

Name [?]:

ethyl 5-hydroxy-9-methyl-1,4,8-triazabicyclo[4.3.0]nona-2,6,8-triene-4-carboxylate

SMILES [?]:

CCOC(=O)N1C=Cn2c(ncc2C1O)C

InChi [?]:

InChI=1/C10H13N3O3/c1-3-16-10(15)13-5-4-12-7(2)11-6-8(12)9(13)14/h4-6,9,14H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,2,8,7,12,10,13,14,4,11,9,6,15,5,3/rA:16cCCOCONCCNCNCCCOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d10;s11;s9d12;s6s13;s14;s10;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₃N₃O₃
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	6.5527
Area:	390.716
Solvation:	-3.21521
Coulombic:	-54.7916

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	223.229
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	0.67
LogP (Chemaxon):	0.16

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value