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Chemical ID: 5339569
Chemical ID:
5339569
Name [?]:
(3-acetylphenyl)carbamoylmethyl 2-iodobenzoate
SMILES [?]:
CC(=O)c1cccc(c1)NC(=O)COC(=O)c2ccccc2I
InChi [?]:
InChI=1/C17H14INO4/c1-11(20)12-5-4-6-13(9-12)19-16(21)10-23-17(22)14-7-2-3-8-15(14)18/h2-9H,10H2,1H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,19,20,6,5,7,18,21,9,13,2,4,8,17,22,11,15,23,10,3,12,16,14/rA:23nCCOCCCCCCNCOCOCOCCCCCCI/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s8;s10;d11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14INO4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.21877 |
Area: | 548.916 |
Solvation: | -4.50413 |
Coulombic: | -47.9784 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 423.202 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.6 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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