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Chemical ID: 4706080
Chemical ID:
4706080
Name [?]:
None
SMILES [?]:
c1cc(ccc1CN2c3cc(ccc3N4CCCC4C2=O)C#N)F
InChi [?]:
InChI=1/C19H16FN3O/c20-15-6-3-13(4-7-15)12-23-18-10-14(11-21)5-8-16(18)22-9-1-2-17(22)19(23)24/h3-8,10,17H,1-2,9,12H2
InChi Info:
AuxInfo=1/0/N:17,18,1,5,12,2,4,13,16,10,22,7,6,11,3,14,19,9,20,24,23,15,8,21/E:(3,4)(6,7)/rA:24cCCCCCCCNCCCCCCNCCCCCOCNF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s15;s16;s17;s15s18;s8s19;d20;s11;t22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16FN3O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.96183 |
Area: | 488.679 |
Solvation: | -3.25514 |
Coulombic: | -31.5275 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 321.348 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.29 |
LogP (Chemaxon): | 3.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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