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Chemical ID: 6681946
Chemical ID:
6681946
Name [?]:
3-phenylpentanedioic acid
SMILES [?]:
c1ccc(cc1)C(CC(=O)O)CC(=O)O
InChi [?]:
InChI=1/C11H12O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,8,12,4,7,9,13,10,11,14,15/E:(2,3)(4,5)(6,7)(10,11)(12,13,14,15)/gE:(1,2)/rA:15nCCCCCCCCCOOCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s7;s12;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12O4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.41481 |
Area: | 380.499 |
Solvation: | -3.09767 |
Coulombic: | -52.1345 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 208.211 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.03 |
LogP (Chemaxon): | 1.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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