Chemical ID: 5185275

CC(C)(C)C1CCc2c(c(no2)C(=O)O)C1
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

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