Chemical ID: 6580459

COc1cc(ccc1NC(=O)CSc2[nH]cnn2)[N+](=O)[O-]
Chemical ID:
6580459
Name [?]:
N-(2-methoxy-4-nitro-phenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide
SMILES [?]:
COc1cc(ccc1NC(=O)CSc2[nH]cnn2)[N+](=O)[O-]
InChi [?]:
InChI=1/C11H11N5O4S/c1-20-9-4-7(16(18)19)2-3-8(9)14-10(17)5-21-11-12-6-13-15-11/h2-4,6H,5H2,1H3,(H,14,17)(H,12,13,15)
InChi Info:
AuxInfo=1/1/N:1,6,7,4,12,16,5,8,3,10,14,15,17,9,18,19,11,20,21,2,13/E:(18,19)/CRV:16.5/rA:21nCOCCCCCCNCOCSCNCNNN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;d16;d14s17;s5;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H11N5O4S
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:3.20724
Area:501.077
Solvation:-9.31969
Coulombic:-52.2423
Bond Count [?]
All:22
Single:15
Double:7
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:309.302
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:1.96
LogP (Chemaxon):0.46

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Descriptor Annotations

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