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Chemical ID: 6668081
Chemical ID:
6668081
Name [?]:
(4-bromo-3,5-dimethyl-phenyl) (2,6-dimethylphenyl)aminoformate
SMILES [?]:
Cc1cccc(c1NC(=O)Oc2cc(c(c(c2)C)Br)C)C
InChi [?]:
InChI=1/C17H18BrNO2/c1-10-6-5-7-11(2)16(10)19-17(20)21-14-8-12(3)15(18)13(4)9-14/h5-9H,1-4H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,21,18,20,4,3,5,17,13,2,6,16,14,12,15,7,9,19,8,10,11/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:21nCCCCCCCNCOOCCCCCCCBrCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s15;s14;s6;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18BrNO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9698 |
Area: | 500.322 |
Solvation: | -1.53829 |
Coulombic: | -34.7076 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 348.234 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.72 |
LogP (Chemaxon): | 6.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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