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Chemical ID: 4990589
Chemical ID:
4990589
Name [?]:
4-(3-phenylpropyl)benzoic acid
SMILES [?]:
c1ccc(cc1)CCCc2ccc(cc2)C(=O)O
InChi [?]:
InChI=1/C16H16O2/c17-16(18)15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,8,3,5,7,9,11,15,12,14,4,10,13,16,17,18/E:(2,3)(5,6)(9,10)(11,12)(17,18)/rA:18nCCCCCCCCCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.71242 |
Area: | 458.454 |
Solvation: | -1.74893 |
Coulombic: | -31.1859 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 240.297 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.55 |
LogP (Chemaxon): | 4.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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