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Chemical ID: 4240958
Chemical ID:
4240958
Name [?]:
3-(4-chlorophenyl)-7-hydroxy-8-[(2-methyl-1-piperidyl)methyl]chromen-4-one
SMILES [?]:
CC1CCCCN1Cc2c(ccc3c2occ(c3=O)c4ccc(cc4)Cl)O
InChi [?]:
InChI=1/C22H22ClNO3/c1-14-4-2-3-11-24(14)12-18-20(25)10-9-17-21(26)19(13-27-22(17)18)15-5-7-16(23)8-6-15/h5-10,13-14,25H,2-4,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,3,21,25,22,24,12,11,6,8,16,2,20,23,13,9,17,10,18,14,26,7,27,19,15/E:(5,6)(7,8)/rA:27cCCCCCCNCCCCCCCOCCCOCCCCCCClO/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s15;d16;s13s17;d18;s17;s20;d21;s22;d23;d20s24;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22ClNO3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.8815 |
Area: | 574.269 |
Solvation: | -3.4752 |
Coulombic: | -38.5978 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 383.868 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.83 |
LogP (Chemaxon): | 4.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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