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Chemical ID: 4508671
Chemical ID:
4508671
Name [?]:
None
SMILES [?]:
COc1ccc(c(c1)F)c2cc(c3c4ccccc4ccc3n2)C(=O)O
InChi [?]:
InChI=1/C21H14FNO3/c1-26-13-7-8-15(17(22)10-13)19-11-16(21(24)25)20-14-5-3-2-4-12(14)6-9-18(20)23-19/h2-11H,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,15,20,4,5,21,8,11,19,3,14,6,12,7,22,10,13,24,9,23,25,26,2/E:(24,25)/rA:26nCOCCCCCCFCCCCCCCCCCCCCNCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s6;s10;d11;s12;s13;s14;d15;s16;d17;d14s18;s19;d20;d13s21;d10s22;s12;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14FNO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.95005 |
Area: | 513.518 |
Solvation: | -4.88789 |
Coulombic: | -44.0683 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 347.339 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.11 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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