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Chemical ID: 6602843
Chemical ID:
6602843
Name [?]:
(3-bromophenyl)carbamoylmethyl 4-acetamidobenzoate
SMILES [?]:
CC(=O)Nc1ccc(cc1)C(=O)OCC(=O)Nc2cccc(c2)Br
InChi [?]:
InChI=1/C17H15BrN2O4/c1-11(21)19-14-7-5-12(6-8-14)17(23)24-10-16(22)20-15-4-2-3-13(18)9-15/h2-9H,10H2,1H3,(H,19,21)(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,20,21,19,7,9,6,10,23,14,2,8,22,5,18,15,11,24,4,17,3,16,12,13/E:(5,6)(7,8)/rA:24nCCONCCCCCCCOOCCONCCCCCCBr/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15BrN2O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.80704 |
Area: | 568.645 |
Solvation: | -4.40908 |
Coulombic: | -59.6834 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 391.216 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.75 |
LogP (Chemaxon): | 2.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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