Chemical ID: 7380063

COc1ccc(cc1)N2CCN(CC2)Cc3cc(=O)oc4c3cc(cc4)Cl
Chemical ID:
7380063
Name [?]:
6-chloro-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
SMILES [?]:
COc1ccc(cc1)N2CCN(CC2)Cc3cc(=O)oc4c3cc(cc4)Cl
InChi [?]:
InChI=1/C21H21ClN2O3/c1-26-18-5-3-17(4-6-18)24-10-8-23(9-11-24)14-15-12-21(25)27-20-7-2-16(22)13-19(15)20/h2-7,12-13H,8-11,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,5,7,4,8,26,11,13,10,14,17,23,15,16,24,6,3,22,21,18,27,12,9,19,2,20/E:(3,4)(5,6)(8,9)(10,11)/rA:27nCOCCCCCCNCCNCCCCCCOOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s9s13;s12;s15;d16;s17;d18;s18;s20;s16s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21ClN2O3
All Atoms:48
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.0646
Area:588.957
Solvation:-4.65937
Coulombic:-37.5128
Bond Count [?]
All:30
Single:22
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:384.856
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.79
LogP (Chemaxon):4.22

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Descriptor Annotations

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