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Chemical ID: 4710128
Chemical ID:
4710128
Name [?]:
1-(5-aminoisoxazol-4-yl)-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one
SMILES [?]:
CC(C)(C(=O)c1cnoc1N)n2cncn2
InChi [?]:
InChI=1/C9H11N5O2/c1-9(2,14-5-11-4-12-14)7(15)6-3-13-16-8(6)10/h3-5H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,7,15,13,6,4,10,2,11,14,16,8,12,5,9/E:(1,2)/rA:16nCCCCOCCNOCNNCNCN/rB:s1;s2;s2;d4;s4;s6;d7;s8;d6s9;s10;s2;s12;d13;s14;s12d15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H11N5O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.79559 |
Area: | 375.234 |
Solvation: | -4.58527 |
Coulombic: | -35.4345 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 221.216 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 0.44 |
LogP (Chemaxon): | -0.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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