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Chemical ID: 5567511
Chemical ID:
5567511
Name [?]:
5-(methoxymethyl)-1-(4-nitrophenyl)-triazole-4-carboxylic acid
SMILES [?]:
COCc1c(nnn1c2ccc(cc2)[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C11H10N4O5/c1-20-6-9-10(11(16)17)12-13-14(9)7-2-4-8(5-3-7)15(18)19/h2-5H,6H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,10,14,11,13,3,9,12,4,5,18,6,7,8,15,19,20,16,17,2/E:(2,3)(4,5)(16,17)(18,19)/CRV:15.5/rA:20nCOCCCNNNCCCCCCN+OO-COO/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s5;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10N4O5 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.24889 |
Area: | 450.569 |
Solvation: | -9.01534 |
Coulombic: | -51.0573 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 278.221 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.58 |
LogP (Chemaxon): | 0.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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