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Chemical ID: 6317895
Chemical ID:
6317895
Name [?]:
[3-hydroxy-2-(1,2,4-triazol-1-ylmethyl)-3H-benzofuran-2-yl]-phenyl-methanone
SMILES [?]:
c1ccc(cc1)C(=O)C2(C(c3ccccc3O2)O)Cn4cncn4
InChi [?]:
InChI=1/C18H15N3O3/c22-16(13-6-2-1-3-7-13)18(10-21-12-19-11-20-21)17(23)14-8-4-5-9-15(14)24-18/h1-9,11-12,17,23H,10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,13,14,3,5,12,15,19,23,21,4,11,16,7,10,9,22,24,20,8,18,17/E:(2,3)(6,7)/rA:24cCCCCCCCOCCCCCCCCOOCNCNCN/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9s16;s10;s9;s19;s20;d21;s22;s20d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.06241 |
Area: | 468.379 |
Solvation: | -3.64705 |
Coulombic: | -47.6633 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 321.33 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.09 |
LogP (Chemaxon): | 1.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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