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Chemical ID: 4107203
Chemical ID:
4107203
Name [?]:
2-amino-4-[5-(4-fluorophenyl)-2-furyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILES [?]:
CC1(CC2=C(C(C(=C(O2)N)C#N)c3ccc(o3)c4ccc(cc4)F)C(=O)C1)C
InChi [?]:
InChI=1/C22H19FN2O3/c1-22(2)9-15(26)20-18(10-22)28-21(25)14(11-24)19(20)17-8-7-16(27-17)12-3-5-13(23)6-4-12/h3-8,19H,9-10,25H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,19,23,20,22,15,14,27,3,11,18,21,7,25,16,13,4,6,5,8,2,24,12,10,26,17,9/E:(1,2)(3,4)(5,6)/rA:28cCCCCCCCCONCNCCCCOCCCCCCFCOCC/rB:s1;s2;s3;d4;s5;s6;d7;s4s8;s8;s7;t11;s6;d13;s14;d15;s13s16;s16;s18;d19;s20;d21;d18s22;s21;s5;d25;s2s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19FN2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.43332 |
Area: | 560.443 |
Solvation: | -4.57776 |
Coulombic: | -45.1908 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 378.396 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.66 |
LogP (Chemaxon): | 2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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