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Chemical ID: 4702747
Chemical ID:
4702747
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)CN2c3cc(ccc3N4CCCC4C2=O)C#N
InChi [?]:
InChI=1/C20H19N3O/c1-14-4-6-15(7-5-14)13-23-19-11-16(12-21)8-9-17(19)22-10-2-3-18(22)20(23)24/h4-9,11,18H,2-3,10,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,19,3,7,4,6,13,14,17,11,23,8,2,5,12,15,20,10,21,24,16,9,22/E:(4,5)(6,7)/rA:24cCCCCCCCCNCCCCCCNCCCCCOCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s17;s18;s16s19;s9s20;d21;s12;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N3O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.2057 |
Area: | 505.025 |
Solvation: | -2.41993 |
Coulombic: | -28.2666 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 317.384 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.57 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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