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Chemical ID: 5282101
Chemical ID:
5282101
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)CCC3=C2NC(=O)NC3c4cccc(c4)F
InChi [?]:
InChI=1/C18H15FN2O/c19-13-6-3-5-12(10-13)16-15-9-8-11-4-1-2-7-14(11)17(15)21-18(22)20-16/h1-7,10,16H,8-9H2,(H2,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,18,6,17,19,3,7,8,21,5,16,20,4,9,15,10,12,22,14,11,13/rA:22cCCCCCCCCCCNCONCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4d9;s10;s11;d12;s12;s9s14;s15;s16;d17;s18;d19;d16s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15FN2O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.62723 |
Area: | 457.076 |
Solvation: | -2.79966 |
Coulombic: | -40.3247 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 294.323 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.0 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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