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Chemical ID: 6427374
Chemical ID:
6427374
Name [?]:
2-(4-tert-butylphenyl)propanoic acid
SMILES [?]:
CC(c1ccc(cc1)C(C)(C)C)C(=O)O
InChi [?]:
InChI=1/C13H18O2/c1-9(12(14)15)10-5-7-11(8-6-10)13(2,3)4/h5-9H,1-4H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,10,11,12,4,8,5,7,2,3,6,13,9,14,15/E:(2,3,4)(5,6)(7,8)(14,15)/rA:15cCCCCCCCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s9;s9;s2;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18O2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.00878 |
Area: | 392.13 |
Solvation: | -1.79447 |
Coulombic: | -28.5849 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 206.281 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.48 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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