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Chemical ID: 5100938
Chemical ID:
5100938
Name [?]:
None
SMILES [?]:
COc1cccc2c1C3c4ccccc4C(=O)CC3CC2=O
InChi [?]:
InChI=1/C19H16O3/c1-22-17-8-4-7-14-16(21)10-11-9-15(20)12-5-2-3-6-13(12)18(11)19(14)17/h2-8,11,18H,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,5,14,11,6,4,18,20,19,15,10,7,16,21,3,9,8,17,22,2/rA:22cCOCCCCCCCCCCCCCCOCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s12;d13;d10s14;s15;d16;s16;s9s18;s19;s7s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.31767 |
Area: | 442.173 |
Solvation: | -3.73666 |
Coulombic: | -23.976 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 292.329 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.64 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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