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Chemical ID: 5676723
Chemical ID:
5676723
Name [?]:
(7-methyl-2-oxo-chromen-4-yl)methyl 4-bromobenzoate
SMILES [?]:
Cc1ccc2c(cc(=O)oc2c1)COC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C18H13BrO4/c1-11-2-7-15-13(9-17(20)23-16(15)8-11)10-22-18(21)12-3-5-14(19)6-4-12/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,18,22,19,21,4,12,7,13,2,17,6,20,5,11,8,15,23,9,16,14,10/E:(3,4)(5,6)/rA:23nCCCCCCCCOOCCCOCOCCCCCCBr/rB:s1;s2;d3;s4;s5;d6;s7;d8;s8;d5s10;d2s11;s6;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13BrO4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3399 |
Area: | 526.599 |
Solvation: | -2.82504 |
Coulombic: | -40.4282 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 373.197 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.57 |
LogP (Chemaxon): | 4.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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