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Chemical ID: 5185275
Chemical ID:
5185275
Name [?]:
5-tert-butyl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxylic acid
SMILES [?]:
CC(C)(C)C1CCc2c(c(no2)C(=O)O)C1
InChi [?]:
InChI=1/C12H17NO3/c1-12(2,3)7-4-5-9-8(6-7)10(11(14)15)13-16-9/h7H,4-6H2,1-3H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,3,4,6,7,16,5,9,8,10,13,2,11,14,15,12/E:(1,2,3)(14,15)/rA:16cCCCCCCCCCCNOCOOC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;d10;s8s11;s10;d13;s13;s5s9;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17NO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.54654 |
Area: | 388.366 |
Solvation: | -2.16261 |
Coulombic: | -32.6973 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 223.268 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.23 |
LogP (Chemaxon): | 2.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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