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Chemical ID: 6645819

c1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3I

Chemical ID:

6645819

Name [?]:

[4-[(2-phenoxyacetyl)aminoiminomethyl]phenyl] 2-iodobenzoate

SMILES [?]:

c1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3I

InChi [?]:

InChI=1/C22H17IN2O4/c23-20-9-5-4-8-19(20)22(27)29-18-12-10-16(11-13-18)14-24-25-21(26)15-28-17-6-2-1-3-7-17/h1-14H,15H2,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,2,6,25,26,3,5,24,27,15,19,16,18,13,8,14,4,17,23,28,9,21,29,12,11,10,22,7,20/E:(2,3)(6,7)(10,11)(12,13)/rA:29nCCCCCCOCCONNCCCCCCCOCOCCCCCCI/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;d21;s21;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇IN₂O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2403
Area:	658.267
Solvation:	-6.21642
Coulombic:	-46.7836

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	500.286
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.25
LogP (Chemaxon):	5.24

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value