Chemical ID: 4945454

CN1CCC(C(C1)O)c2c(cc(c3c2oc(cc3=O)c4ccccc4Cl)O)O
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

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Descriptor Annotations

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