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Chemical ID: 4706092
Chemical ID:
4706092
Name [?]:
None
SMILES [?]:
Cc1cccc(c1)CN2c3cc(ccc3N4CCCC4C2=O)C#N
InChi [?]:
InChI=1/C20H19N3O/c1-14-4-2-5-16(10-14)13-23-19-11-15(12-21)7-8-17(19)22-9-3-6-18(22)20(23)24/h2,4-5,7-8,10-11,18H,3,6,9,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,18,3,5,19,13,14,17,7,11,23,8,2,12,6,15,20,10,21,24,16,9,22/rA:24cCCCCCCCCNCCCCCCNCCCCCOCN/rB:s1;s2;d3;s4;d5;d2s6;s6;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: | 10.1897 |
Area: | 504.093 |
Solvation: | -2.41266 |
Coulombic: | -28.2772 |
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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