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Chemical ID: 6714676
Chemical ID:
6714676
Name [?]:
2-[[4-allyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES [?]:
C=CCn1c(nnc1SCC(=O)[O-])c2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H12N4O4S/c1-2-7-16-12(14-15-13(16)22-8-11(18)19)9-3-5-10(6-4-9)17(20)21/h2-6H,1,7-8H2,(H,18,19)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,15,19,16,18,3,10,14,17,11,5,8,6,7,4,20,12,13,21,22,9/E:(3,4)(5,6)(18,19)(20,21)/CRV:17.5/rA:22nCCCNCNNCSCCOO-CCCCCCN+OO-/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s5;s14;d15;s16;d17;d14s18;s17;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11N4O4S- |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -35.3446 |
Area: | 510.848 |
Solvation: | -48.1158 |
Coulombic: | -26.7053 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 319.317 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.08 |
LogP (Chemaxon): | 2.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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