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Chemical ID: 4945454
Chemical ID:
4945454
Name [?]:
2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methyl-4-piperidyl)-chromen-4-one
SMILES [?]:
CN1CCC(C(C1)O)c2c(cc(c3c2oc(cc3=O)c4ccccc4Cl)O)O
InChi [?]:
InChI=1/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,23,21,24,4,3,11,17,7,20,5,25,10,12,18,6,16,9,13,14,26,2,28,27,19,8,15/rA:28cCNCCCCCOCCCCCCOCCCOCCCCCCClOO/rB:s1;s2;s3;s4;s5;s2s6;s6;s5;s9;d10;s11;d12;d9s13;s14;s15;d16;s13s17;d18;s16;s20;d21;s22;d23;d20s24;s25;s12;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClNO5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 7.44793 |
Area: | 531.037 |
Solvation: | -5.82801 |
Coulombic: | -66.642 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 401.84 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.7 |
LogP (Chemaxon): | 2.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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