Chemical ID: 4751391

COc1ccc(cc1OC)C2CC(=O)c3c2cc(c(c3)OC)OC
Chemical ID:
4751391
Name [?]:
3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-indan-1-one
SMILES [?]:
COc1ccc(cc1OC)C2CC(=O)c3c2cc(c(c3)OC)OC
InChi [?]:
InChI=1/C19H20O5/c1-21-16-6-5-11(7-17(16)22-2)12-8-15(20)14-10-19(24-4)18(23-3)9-13(12)14/h5-7,9-10,12H,8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,10,24,22,5,4,7,12,17,20,6,11,16,15,13,3,8,18,19,14,2,9,23,21/rA:24cCOCCCCCCOCCCCOCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s13;s11s15;d16;s17;d18;d15s19;s19;s21;s18;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H20O5
All Atoms:24
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:4.17761
Area:528.768
Solvation:-9.0416
Coulombic:-34.7601
Bond Count [?]
All:26
Single:19
Double:7
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:328.359
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:2.15
LogP (Chemaxon):2.09

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