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Chemical ID: 6324705
Chemical ID:
6324705
Name [?]:
2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethyl-phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILES [?]:
Cc1cc(c(cc1COc2ccc(cc2)F)C3C(=C(OC4=C3C(=O)CCC4)N)C#N)C
InChi [?]:
InChI=1/C25H23FN2O3/c1-14-10-15(2)19(11-16(14)13-30-18-8-6-17(26)7-9-18)23-20(12-27)25(28)31-22-5-3-4-21(29)24(22)23/h6-11,23H,3-5,13,28H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,26,25,27,12,14,11,15,3,6,29,8,2,4,7,13,10,5,18,23,21,17,22,19,16,30,28,24,9,20/E:(6,7)(8,9)/rA:31cCCCCCCCCOCCCCCCFCCCOCCCOCCCNCNC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s5;s17;d18;s19;s20;s17d21;s22;d23;s23;s25;s21s26;s19;s18;t29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23FN2O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.039 |
Area: | 611.138 |
Solvation: | -5.23946 |
Coulombic: | -45.3755 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 418.46 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.4 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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