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Chemical ID: 5567110
Chemical ID:
5567110
Name [?]:
3-[4-(4-methoxyphenyl)piperazin-1-yl]carbonylchromen-2-one
SMILES [?]:
COc1ccc(cc1)N2CCN(CC2)C(=O)c3cc4ccccc4oc3=O
InChi [?]:
InChI=1/C21H20N2O4/c1-26-17-8-6-16(7-9-17)22-10-12-23(13-11-22)20(24)18-14-15-4-2-3-5-19(15)27-21(18)25/h2-9,14H,10-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,22,20,23,5,7,4,8,10,14,11,13,18,19,6,3,17,24,15,26,9,12,16,27,2,25/E:(6,7)(8,9)(10,11)(12,13)/rA:27nCOCCCCCCNCCNCCCOCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s9s13;s12;d15;s15;d17;s18;s19;d20;s21;d22;d19s23;s24;s17s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.62375 |
Area: | 563.202 |
Solvation: | -5.45628 |
Coulombic: | -49.024 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 364.395 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.96 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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