Chemical ID: 5183838

COC(=O)CCn1cnc(n1)[N+](=O)[O-]
Chemical ID:
5183838
Name [?]:
methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate
SMILES [?]:
COC(=O)CCn1cnc(n1)[N+](=O)[O-]
InChi [?]:
InChI=1/C6H8N4O4/c1-14-5(11)2-3-9-4-7-6(8-9)10(12)13/h4H,2-3H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,8,3,10,9,11,7,12,4,13,14,2/E:(12,13)/CRV:10.5/rA:14nCOCOCCNCNCNN+OO-/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;s7d10;s10;d12;s12;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C6H8N4O4
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:2.32103
Area:381.062
Solvation:-7.20551
Coulombic:-47.8388
Bond Count [?]
All:14
Single:10
Double:4
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:200.152
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:-0.15
LogP (Chemaxon):-0.1

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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