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Chemical ID: 4443345
Chemical ID:
4443345
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)C3(C(=O)N2CN4CCN(CC4)c5ccccc5F)OCCCCO3
InChi [?]:
InChI=1/C23H26FN3O3/c24-19-8-2-4-10-21(19)26-13-11-25(12-14-26)17-27-20-9-3-1-7-18(20)23(22(27)28)29-15-5-6-16-30-23/h1-4,7-10H,5-6,11-17H2
InChi Info:
AuxInfo=1/0/N:1,21,2,20,27,28,6,22,3,19,13,17,14,16,26,29,11,5,23,4,18,8,7,24,12,15,10,9,25,30/E:(5,6)(11,12)(13,14)(15,16)(29,30)/rA:30nCCCCCCCCONCNCCNCCCCCCCCFOCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s4s8;s10;s11;s12;s13;s14;s15;s12s16;s15;s18;d19;s20;d21;d18s22;s23;s7;s25;s26;s27;s28;s7s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26FN3O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.79085 |
Area: | 579.728 |
Solvation: | -4.70235 |
Coulombic: | -56.2221 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 411.469 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.96 |
LogP (Chemaxon): | 4.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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