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Chemical ID: 3962001
Chemical ID:
3962001
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)C(=O)N3CCCCC3C(=O)N2CC(=O)Nc4ccc(cc4)F
InChi [?]:
InChI=1/C21H20FN3O3/c22-14-8-10-15(11-9-14)23-19(26)13-25-17-6-2-1-5-16(17)20(27)24-12-4-3-7-18(24)21(25)28/h1-2,5-6,8-11,18H,3-4,7,12-13H2,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,2,12,11,6,3,13,24,26,23,27,10,18,25,22,5,4,14,19,7,15,28,21,9,17,20,8,16/E:(8,9)(10,11)/rA:28cCCCCCCCONCCCCCCONCCONCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s12;s9s13;s14;d15;s4s15;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20FN3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.39664 |
Area: | 550.354 |
Solvation: | -4.36221 |
Coulombic: | -58.6178 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 381.4 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.29 |
LogP (Chemaxon): | 2.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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