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Chemical ID: 4560457
Chemical ID:
4560457
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)c2c3c(cc(n2)C(=O)OC)c4ccccc4[nH]3
InChi [?]:
InChI=1/C20H16N2O3/c1-24-13-9-7-12(8-10-13)18-19-15(11-17(22-18)20(23)25-2)14-5-3-4-6-16(14)21-19/h3-11,21H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,21,22,20,23,5,7,4,8,12,6,3,19,11,24,13,9,10,15,25,14,16,2,17/E:(7,8)(9,10)/rA:25nCOCCCCCCCCCCCNCOOCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;d9s13;s13;d15;s15;s17;s11;s19;d20;s21;d22;d19s23;s10s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16N2O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.67308 |
Area: | 534.142 |
Solvation: | -3.68048 |
Coulombic: | -46.1711 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 332.353 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.25 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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