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Chemical ID: 4917881
Chemical ID:
4917881
Name [?]:
3-(4-methoxybenzoyl)cyclopentane-1-carboxylic acid
SMILES [?]:
COc1ccc(cc1)C(=O)C2CCC(C2)C(=O)O
InChi [?]:
InChI=1/C14H16O4/c1-18-12-6-4-9(5-7-12)13(15)10-2-3-11(8-10)14(16)17/h4-7,10-11H,2-3,8H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,12,13,5,7,4,8,15,6,11,14,3,9,16,10,17,18,2/E:(4,5)(6,7)(16,17)/rA:18cCOCCCCCCCOCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s11s14;s14;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16O4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.87045 |
Area: | 437.235 |
Solvation: | -4.06044 |
Coulombic: | -41.5197 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 248.274 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.75 |
LogP (Chemaxon): | 1.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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