Chemical ID: 5567511

COCc1c(nnn1c2ccc(cc2)[N+](=O)[O-])C(=O)O
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

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Descriptor Annotations

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