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Chemical ID: 3968101
Chemical ID:
3968101
Name [?]:
4-phenylbutanoic acid
SMILES [?]:
c1ccc(cc1)CCCC(=O)O
InChi [?]:
InChI=1/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,6,8,3,5,7,9,4,10,11,12/E:(2,3)(5,6)(11,12)/rA:12nCCCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H12O2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.83762 |
Area: | 350.412 |
Solvation: | -1.92269 |
Coulombic: | -27.4751 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 164.201 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.19 |
LogP (Chemaxon): | 2.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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