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Chemical ID: 4090385
Chemical ID:
4090385
Name [?]:
ethyl 2-[4-(2-furylcarbonyl)-5-phenyl-triazol-1-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c(c(nn1)C(=O)c2ccco2)c3ccccc3
InChi [?]:
InChI=1/C17H15N3O4/c1-2-23-14(21)11-20-16(12-7-4-3-5-8-12)15(18-19-20)17(22)13-9-6-10-24-13/h3-10H,2,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,22,21,23,16,20,24,15,17,6,19,14,4,9,8,12,10,11,7,5,13,3,18/E:(4,5)(7,8)/rA:24nCCOCOCNCCNNCOCCCCOCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;s7d10;s9;d12;s12;d14;s15;d16;s14s17;s8;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.90007 |
Area: | 525.831 |
Solvation: | -4.2457 |
Coulombic: | -40.7566 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 325.319 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.25 |
LogP (Chemaxon): | 1.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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