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Chemical ID: 6668045
Chemical ID:
6668045
Name [?]:
(2-bromo-4,5-dimethyl-phenyl) (2-methoxy-5-methyl-phenyl)aminoformate
SMILES [?]:
Cc1ccc(c(c1)NC(=O)Oc2cc(c(cc2Br)C)C)OC
InChi [?]:
InChI=1/C17H18BrNO3/c1-10-5-6-15(21-4)14(7-10)19-17(20)22-16-9-12(3)11(2)8-13(16)18/h5-9H,1-4H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,19,20,22,3,4,7,16,13,2,15,14,17,6,5,12,9,18,8,10,21,11/rA:22nCCCCCCCNCOOCCCCCCBrCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s15;s14;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18BrNO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5679 |
Area: | 515.327 |
Solvation: | -2.31527 |
Coulombic: | -42.6298 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 364.234 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.04 |
LogP (Chemaxon): | 5.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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