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Chemical ID: 5504238
Chemical ID:
5504238
Name [?]:
(4-cyanophenyl)carbamoylmethyl 4-iodobenzoate
SMILES [?]:
c1cc(ccc1C#N)NC(=O)COC(=O)c2ccc(cc2)I
InChi [?]:
InChI=1/C16H11IN2O3/c17-13-5-3-12(4-6-13)16(21)22-10-15(20)19-14-7-1-11(9-18)2-8-14/h1-8H,10H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,5,17,21,18,20,2,4,7,12,6,16,19,3,10,14,22,8,9,11,15,13/E:(1,2)(3,4)(5,6)(7,8)/rA:22nCCCCCCCNNCOCOCOCCCCCCI/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11IN2O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3838 |
Area: | 553.688 |
Solvation: | -3.45842 |
Coulombic: | -44.6569 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 406.175 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.49 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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