Chemical ID: 4298686

c1ccc(cc1)CN2CCN(CC2)C(=O)c3cc4ccccc4oc3=O
Chemical ID:
4298686
Name [?]:
3-(4-benzylpiperazin-1-yl)carbonylchromen-2-one
SMILES [?]:
c1ccc(cc1)CN2CCN(CC2)C(=O)c3cc4ccccc4oc3=O
InChi [?]:
InChI=1/C21H20N2O3/c24-20(18-14-17-8-4-5-9-19(17)26-21(18)25)23-12-10-22(11-13-23)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,20,21,3,5,19,22,9,13,10,12,17,7,4,18,16,23,14,25,8,11,15,26,24/E:(2,3)(6,7)(10,11)(12,13)/rA:26nCCCCCCCNCCNCCCOCCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;d16;s17;s18;d19;s20;d21;d18s22;s23;s16s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20N2O3
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:9.72819
Area:551.197
Solvation:-4.05172
Coulombic:-41.9382
Bond Count [?]
All:29
Single:20
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:348.395
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.59
LogP (Chemaxon):2.84

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue