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Chemical ID: 5183838
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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