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Chemical ID: 5252261
Chemical ID:
5252261
Name [?]:
2-(3-isobutyloxadiaziridin-2-yl)ethyl anilinoformate
SMILES [?]:
CC(C)Cn1n(o1)CCOC(=O)Nc2ccccc2
InChi [?]:
InChI=1/C13H19N3O3/c1-11(2)10-16-15(19-16)8-9-18-13(17)14-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,14,17)
InChi Info:
AuxInfo=1/1/N:1,3,17,16,18,15,19,8,9,4,2,14,11,13,6,5,12,10,7/E:(1,2)(4,5)(6,7)/rA:19cCCCCNNOCCOCONCCCCCC/rB:s1;s2;s2;s4;s5;s5s6;s6;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19N3O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.68813 |
Area: | 494.264 |
Solvation: | -2.66847 |
Coulombic: | -35.5378 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 265.308 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.88 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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