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Chemical ID: 6668151
Chemical ID:
6668151
Name [?]:
(2-bromo-4,5-dimethyl-phenyl) (4-ethoxyphenyl)aminoformate
SMILES [?]:
CCOc1ccc(cc1)NC(=O)Oc2cc(c(cc2Br)C)C
InChi [?]:
InChI=1/C17H18BrNO3/c1-4-21-14-7-5-13(6-8-14)19-17(20)22-16-10-12(3)11(2)9-15(16)18/h5-10H,4H2,1-3H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,21,22,2,6,8,5,9,18,15,17,16,7,4,19,14,11,20,10,12,3,13/E:(5,6)(7,8)/rA:22nCCOCCCCCCNCOOCCCCCCBrCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18BrNO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6891 |
Area: | 528.169 |
Solvation: | -2.5151 |
Coulombic: | -41.8746 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 364.234 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.02 |
LogP (Chemaxon): | 5.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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