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Chemical ID: 4530738
Chemical ID:
4530738
Name [?]:
None
SMILES [?]:
CC1(CC2=C(C(Nc3ccccc3N2)c4ccc(cc4)F)C(=O)C1)C
InChi [?]:
InChI=1/C21H21FN2O/c1-21(2)11-17-19(18(25)12-21)20(13-7-9-14(22)10-8-13)24-16-6-4-3-5-15(16)23-17/h3-10,20,23-24H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,11,10,12,9,16,20,17,19,3,24,15,18,13,8,4,22,5,6,2,21,14,7,23/E:(1,2)(7,8)(9,10)/rA:25cCCCCCCNCCCCCCNCCCCCCFCOCC/rB:s1;s2;s3;d4;s5;s6;s7;s8;d9;s10;d11;d8s12;s4s13;s6;s15;d16;s17;d18;d15s19;s18;s5;d22;s2s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21FN2O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.58442 |
Area: | 495.087 |
Solvation: | -2.79275 |
Coulombic: | -36.3078 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 336.403 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.24 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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