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Chemical ID: 5685006
Chemical ID:
5685006
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)CNC(=O)c2c(=O)c3cccc4c3n(c2O)CCC4
InChi [?]:
InChI=1/C21H20N2O4/c1-27-15-9-7-13(8-10-15)12-22-20(25)17-19(24)16-6-2-4-14-5-3-11-23(18(14)16)21(17)26/h2,4,6-10,26H,3,5,11-12H2,1H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,18,26,19,27,17,5,7,4,8,25,9,6,20,3,16,13,21,14,11,23,10,22,15,12,24,2/E:(7,8)(9,10)/rA:27nCOCCCCCCCNCOCCOCCCCCCNCOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d13s22;s23;s22;s25;s20s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.61644 |
Area: | 567.239 |
Solvation: | -4.56452 |
Coulombic: | -60.6905 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 364.395 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.76 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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