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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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value