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Chemical ID: 5457512
Chemical ID:
5457512
Name [?]:
(3-cyanophenyl)carbamoylmethyl 2-bromobenzoate
SMILES [?]:
c1ccc(c(c1)C(=O)OCC(=O)Nc2cccc(c2)C#N)Br
InChi [?]:
InChI=1/C16H11BrN2O3/c17-14-7-2-1-6-13(14)16(21)22-10-15(20)19-12-5-3-4-11(8-12)9-18/h1-8H,10H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,16,17,15,6,3,19,20,10,18,14,5,4,11,7,22,21,13,12,8,9/rA:22nCCCCCCCOOCCONCCCCCCCNBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;t20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11BrN2O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.50408 |
Area: | 523.716 |
Solvation: | -3.58882 |
Coulombic: | -44.518 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 359.174 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.22 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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