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Chemical ID: 5279898
Chemical ID:
5279898
Name [?]:
None
SMILES [?]:
c1ccc(c(c1)CCn2c(c(c3c2nc4ccccc4n3)C#N)N)F
InChi [?]:
InChI=1/C19H14FN5/c20-14-6-2-1-5-12(14)9-10-25-18(22)13(11-21)17-19(25)24-16-8-4-3-7-15(16)23-17/h1-8H,9-10,22H2
InChi Info:
AuxInfo=1/0/N:1,2,18,17,6,3,19,16,7,8,22,5,11,4,20,15,12,10,13,25,23,24,21,14,9/rA:25nCCCCCCCCNCCCCNCCCCCCNCNNF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;s9s12;d13;s14;s15;d16;s17;d18;d15s19;d12s20;s11;t22;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14FN5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4695 |
Area: | 533.007 |
Solvation: | -2.85567 |
Coulombic: | -43.8824 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 331.347 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.49 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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