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Chemical ID: 4751391
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
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Experimental Annotations
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Descriptor Annotations
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