Chemical ID: 6145502

COc1cc(cc(c1O)[N+](=O)[O-])C=NNc2cn[nH]c(=O)n2
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

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Descriptor Annotations

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