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Chemical ID: 4464073
Chemical ID:
4464073
Name [?]:
methyl 2-(5-bromo-8-methoxy-1,9-dioxo-3,4,4a,9a-tetrahydro-2H-fluoren-3-yl)acetate
SMILES [?]:
COc1ccc(c2c1C(=O)C3C2CC(CC3=O)CC(=O)OC)Br
InChi [?]:
InChI=1/C17H17BrO5/c1-22-12-4-3-10(18)14-9-5-8(7-13(20)23-2)6-11(19)15(9)17(21)16(12)14/h3-4,8-9,15H,5-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,5,4,13,15,18,14,12,6,16,3,19,7,11,8,9,23,17,20,10,2,21/rA:23cCOCCCCCCCOCCCCCCOCCOOCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s7s11;s12;s13;s14;s11s15;d16;s14;s18;d19;s19;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17BrO5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 5.45666 |
Area: | 506.771 |
Solvation: | -7.21262 |
Coulombic: | -36.0042 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 381.218 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.83 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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