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Chemical ID: 4703847
Chemical ID:
4703847
Name [?]:
3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridyl]indol-3-yl]prop-2-enoic acid
SMILES [?]:
c1ccc2c(c1)c(cn2c3c(cc(cn3)C(F)(F)F)Cl)C=CC(=O)O
InChi [?]:
InChI=1/C17H10ClF3N2O2/c18-13-7-11(17(19,20)21)8-22-16(13)23-9-10(5-6-15(24)25)12-3-1-2-4-14(12)23/h1-9H,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,21,22,12,14,8,7,13,5,11,4,23,10,16,20,17,18,19,15,9,24,25/E:(19,20,21)(24,25)/rA:25nCCCCCCCCNCCCCCNCFFFClCCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s9;s10;d11;s12;d13;d10s14;s13;s16;s16;s16;s11;s7;w21;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H10ClF3N2O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.94966 |
Area: | 510.92 |
Solvation: | -3.82334 |
Coulombic: | -56.6597 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 366.721 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.87 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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