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Chemical ID: 4559499
Chemical ID:
4559499
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c3c([nH]2)c(=O)n(cn3)CCc4ccccc4OC
InChi [?]:
InChI=1/C20H19N3O2/c1-13-7-8-16-15(11-13)18-19(22-16)20(24)23(12-21-18)10-9-14-5-3-4-6-17(14)25-2/h3-8,11-12,22H,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,20,21,19,22,3,4,17,16,7,14,2,18,6,5,23,8,9,11,15,10,13,12,24/rA:25nCCCCCCCCCNCONCNCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s9;d11;s11;s13;s8d14;s13;s16;s17;s18;d19;s20;d21;d18s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N3O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.69194 |
Area: | 533.455 |
Solvation: | -3.64443 |
Coulombic: | -42.553 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 333.384 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.55 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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