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Chemical ID: 7221435
Chemical ID:
7221435
Name [?]:
5-isopropyl-3-phenyl-4,5-dihydro-1,2,4-oxadiazole
SMILES [?]:
CC(C)C1NC(=NO1)c2ccccc2
InChi [?]:
InChI=1/C11H14N2O/c1-8(2)11-12-10(13-14-11)9-6-4-3-5-7-9/h3-8,11H,1-2H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,3,12,11,13,10,14,2,9,6,4,5,7,8/E:(1,2)(4,5)(6,7)/rA:14cCCCCNCNOCCCCCC/rB:s1;s2;s2;s4;s5;d6;s4s7;s6;s9;d10;s11;d12;d9s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H14N2O |
All Atoms: | 28 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.27935 |
Area: | 367.138 |
Solvation: | -1.89909 |
Coulombic: | -19.4717 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 190.242 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.57 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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