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Chemical ID: 5786291
Chemical ID:
5786291
Name [?]:
isopropyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(indolin-1-ylmethyl)triazole-4-carboxylate
SMILES [?]:
CC(C)OC(=O)c1c(n(nn1)c2c(non2)N)CN3CCc4c3cccc4
InChi [?]:
InChI=1/C17H19N7O3/c1-10(2)26-17(25)14-13(24(22-19-14)16-15(18)20-27-21-16)9-23-8-7-11-5-3-4-6-12(11)23/h3-6,10H,7-9H2,1-2H3,(H2,18,20)
InChi Info:
AuxInfo=1/1/N:1,3,26,25,27,24,21,20,18,2,22,23,8,7,13,12,5,17,11,14,16,10,19,9,6,4,15/E:(1,2)/rA:27cCCCOCOCCNNNCCNONNCNCCCCCCCC/rB:s1;s2;s2;s4;d5;s5;d7;s8;s9;s7d10;s9;s12;d13;s14;d12s15;s13;s8;s18;s19;s20;s21;s19s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19N7O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6547 |
Area: | 540.582 |
Solvation: | -2.85986 |
Coulombic: | -53.4175 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 369.378 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.99 |
LogP (Chemaxon): | 2.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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