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Chemical ID: 6687317
Chemical ID:
6687317
Name [?]:
1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILES [?]:
CCC1COC(O1)(Cn2cncn2)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,16,15,18,4,8,12,10,17,3,14,19,6,21,20,11,13,9,5,7/rA:21cCCCCOCOCNCNCNCCCCCCClCl/rB:s1;s2;s3;s4;s5;s3s6;s6;s8;s9;d10;s11;s9d12;s6;s14;d15;s16;d17;d14s18;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15Cl2N3O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.14774 |
Area: | 474.96 |
Solvation: | -3.72626 |
Coulombic: | -29.275 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 328.193 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.85 |
LogP (Chemaxon): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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