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Chemical ID: 4472441
Chemical ID:
4472441
Name [?]:
4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid
SMILES [?]:
c1ccc(c(c1)CNc2ccc(cc2)C(=O)O)OCc3ccc(cc3)F
InChi [?]:
InChI=1/C21H18FNO3/c22-18-9-5-15(6-10-18)14-26-20-4-2-1-3-17(20)13-23-19-11-7-16(8-12-19)21(24)25/h1-12,23H,13-14H2,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,21,25,11,13,22,24,10,14,7,19,20,12,5,23,9,4,15,26,8,16,17,18/E:(5,6)(7,8)(9,10)(11,12)(24,25)/rA:26nCCCCCCCNCCCCCCCOOOCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s4;s18;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18FNO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.89895 |
Area: | 579.58 |
Solvation: | -4.59055 |
Coulombic: | -52.9538 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 351.371 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.78 |
LogP (Chemaxon): | 4.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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