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Chemical ID: 5932195
Chemical ID:
5932195
Name [?]:
5-[[(3-fluorophenyl)methyl-(p-tolylmethyl)amino]methyl]furan-2-carboxylic acid
SMILES [?]:
Cc1ccc(cc1)CN(Cc2cccc(c2)F)Cc3ccc(o3)C(=O)O
InChi [?]:
InChI=1/C21H20FNO3/c1-15-5-7-16(8-6-15)12-23(13-17-3-2-4-18(22)11-17)14-19-9-10-20(26-19)21(24)25/h2-11H,12-14H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,13,12,14,3,7,4,6,20,21,16,8,10,18,2,5,11,15,19,22,24,17,9,25,26,23/E:(5,6)(7,8)(24,25)/rA:26cCCCCCCCCNCCCCCCCFCCCCCOCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s9;s18;d19;s20;d21;s19s22;s22;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20FNO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.60585 |
Area: | 573.376 |
Solvation: | -4.72854 |
Coulombic: | -46.509 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 353.387 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.12 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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