Chemical ID: 6902075

CCc1ccc(cc1)NC(=O)COC(=O)c2ccccc2I
Chemical ID:
6902075
Name [?]:
(4-ethylphenyl)carbamoylmethyl 2-iodobenzoate
SMILES [?]:
CCc1ccc(cc1)NC(=O)COC(=O)c2ccccc2I
InChi [?]:
InChI=1/C17H16INO3/c1-2-12-7-9-13(10-8-12)19-16(20)11-22-17(21)14-5-3-4-6-15(14)18/h3-10H,2,11H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,18,19,17,20,4,8,5,7,12,3,6,16,21,10,14,22,9,11,15,13/E:(7,8)(9,10)/rA:22nCCCCCCCCNCOCOCOCCCCCCI/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H16INO3
All Atoms:38
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:10.3684
Area:538.954
Solvation:-3.10544
Coulombic:-42.0063
Bond Count [?]
All:23
Single:15
Double:8
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:409.218
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.66
LogP (Chemaxon):4.53

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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