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Chemical ID: 4736627
Chemical ID:
4736627
Name [?]:
4-butylbenzoic acid
SMILES [?]:
CCCCc1ccc(cc1)C(=O)O
InChi [?]:
InChI=1/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,6,10,7,9,5,8,11,12,13/E:(5,6)(7,8)(12,13)/rA:13nCCCCCCCCCCCOO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H14O2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.96021 |
Area: | 371.847 |
Solvation: | -1.33596 |
Coulombic: | -29.9385 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 178.228 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.68 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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