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Chemical ID: 5178763
Chemical ID:
5178763
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)CNC(=O)CN2c3cccc4c3c(ccc4)C2=O
InChi [?]:
InChI=1/C21H18N2O3/c1-26-16-10-8-14(9-11-16)12-22-19(24)13-23-18-7-3-5-15-4-2-6-17(20(15)18)21(23)25/h2-11H,12-13H2,1H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,23,17,24,18,22,16,5,7,4,8,9,13,6,19,3,21,15,11,20,25,10,14,12,26,2/E:(8,9)(10,11)/rA:26nCOCCCCCCCNCOCNCCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s20;d21;s22;s19d23;s14s21;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.36569 |
Area: | 560.638 |
Solvation: | -4.65025 |
Coulombic: | -46.3854 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 346.379 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.18 |
LogP (Chemaxon): | 2.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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