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Chemical ID: 6617756
Chemical ID:
6617756
Name [?]:
(4-bromo-3-methyl-phenyl)carbamoylmethyl 2-aminobenzoate
SMILES [?]:
Cc1cc(ccc1Br)NC(=O)COC(=O)c2ccccc2N
InChi [?]:
InChI=1/C16H15BrN2O3/c1-10-8-11(6-7-13(10)17)19-15(20)9-22-16(21)12-4-2-3-5-14(12)18/h2-8H,9,18H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,18,19,17,20,5,6,3,12,2,4,16,7,21,10,14,8,22,9,11,15,13/rA:22nCCCCCCCBrNCOCOCOCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15BrN2O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.83591 |
Area: | 520.206 |
Solvation: | -3.16923 |
Coulombic: | -58.0403 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 363.206 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.33 |
LogP (Chemaxon): | 3.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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