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Chemical ID: 6908013
Chemical ID:
6908013
Name [?]:
(2,3-dimethylphenyl)carbamoylmethyl 4-bromobenzoate
SMILES [?]:
Cc1cccc(c1C)NC(=O)COC(=O)c2ccc(cc2)Br
InChi [?]:
InChI=1/C17H16BrNO3/c1-11-4-3-5-15(12(11)2)19-16(20)10-22-17(21)13-6-8-14(18)9-7-13/h3-9H,10H2,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,8,4,3,5,17,21,18,20,12,2,7,16,19,6,10,14,22,9,11,15,13/E:(6,7)(8,9)/rA:22nCCCCCCCCNCOCOCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16BrNO3 |
All Atoms: | 38 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1119 |
Area: | 528.953 |
Solvation: | -3.1119 |
Coulombic: | -41.8053 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 362.218 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.16 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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