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Chemical ID: 4406369
Chemical ID:
4406369
Name [?]:
2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethyl-phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILES [?]:
Cc1cc(c(cc1COc2ccc(cc2)F)C3C(=C(OC4=C3C(=O)CC(C4)(C)C)N)C#N)C
InChi [?]:
InChI=1/C27H27FN2O3/c1-15-9-16(2)20(10-17(15)14-32-19-7-5-18(28)6-8-19)24-21(13-29)26(30)33-23-12-27(3,4)11-22(31)25(23)24/h5-10,24H,11-12,14,30H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,33,28,29,12,14,11,15,3,6,25,27,31,8,2,4,7,13,10,5,18,23,21,17,22,19,26,16,32,30,24,9,20/E:(3,4)(5,6)(7,8)/rA:33cCCCCCCCCOCCCCCCFCCCOCCCOCCCCCNCNC/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;s26;s26;s19;s18;t31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27FN2O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.544 |
Area: | 626.81 |
Solvation: | -5.12621 |
Coulombic: | -46.1201 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 446.513 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.51 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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