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Chemical ID: 5483709
Chemical ID:
5483709
Name [?]:
(3-cyanophenyl)carbamoylmethyl 3-bromobenzoate
SMILES [?]:
c1cc(cc(c1)NC(=O)COC(=O)c2cccc(c2)Br)C#N
InChi [?]:
InChI=1/C16H11BrN2O3/c17-13-5-2-4-12(8-13)16(21)22-10-15(20)19-14-6-1-3-11(7-14)9-18/h1-8H,10H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,16,2,15,17,6,4,19,21,10,3,14,18,5,8,12,20,22,7,9,13,11/rA:22nCCCCCCNCOCOCOCCCCCCBrCN/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s3;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11BrN2O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.94524 |
Area: | 535.934 |
Solvation: | -3.45311 |
Coulombic: | -44.6757 |
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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