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Chemical ID: 6145502
Chemical ID:
6145502
Name [?]:
5-[(4-hydroxy-3-methoxy-5-nitro-phenyl)methyleneaminoamino]-2H-1,2,4-triazin-3-one
SMILES [?]:
COc1cc(cc(c1O)[N+](=O)[O-])C=NNc2cn[nH]c(=O)n2
InChi [?]:
InChI=1/C11H10N6O5/c1-22-8-3-6(2-7(10(8)18)17(20)21)4-12-15-9-5-13-16-11(19)14-9/h2-5,18H,1H3,(H2,14,15,16,19)
InChi Info:
AuxInfo=1/1/N:1,6,4,13,17,5,7,3,16,8,20,14,18,22,15,19,10,9,21,11,12,2/E:(20,21)/CRV:17.5/rA:22nCOCCCCCCON+OO-CNNCCNNCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;d10;s10;s5;w13;s14;s15;s16;d17;s18;s19;d20;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10N6O5 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.522413 |
Area: | 478.819 |
Solvation: | -12.4929 |
Coulombic: | -67.4377 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 306.235 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.17 |
LogP (Chemaxon): | 1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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