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Chemical ID: 5000276
Chemical ID:
5000276
Name [?]:
(3-methoxy-9-anthryl) acetate
SMILES [?]:
CC(=O)Oc1c2ccccc2cc3c1ccc(c3)OC
InChi [?]:
InChI=1/C17H14O3/c1-11(18)20-17-15-6-4-3-5-12(15)9-13-10-14(19-2)7-8-16(13)17/h3-10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,9,8,10,7,16,15,12,18,2,11,13,17,6,14,5,3,19,4/rA:20nCCOOCCCCCCCCCCCCCCOC/rB:s1;d2;s2;s4;s5;s6;d7;s8;d9;d6s10;s11;d12;d5s13;s14;d15;s16;s13d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.74374 |
Area: | 440.994 |
Solvation: | -3.28111 |
Coulombic: | -26.5435 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 266.291 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.25 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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