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Chemical ID: 4128579

COc1ccc(cc1)C(=O)NN=Cc2ccccc2OC(=O)c3ccc(cc3)Cl

Chemical ID:

4128579

Name [?]:

[2-[(4-methoxybenzoyl)aminoiminomethyl]phenyl] 4-chlorobenzoate

SMILES [?]:

COc1ccc(cc1)C(=O)NN=Cc2ccccc2OC(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C22H17ClN2O4/c1-28-19-12-8-15(9-13-19)21(26)25-24-14-17-4-2-3-5-20(17)29-22(27)16-6-10-18(23)11-7-16/h2-14H,1H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,16,17,15,18,24,28,5,7,25,27,4,8,13,6,23,14,26,3,19,9,21,29,12,11,10,22,2,20/E:(6,7)(8,9)(10,11)(12,13)/rA:29nCOCCCCCCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇ClN₂O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2952
Area:	636.746
Solvation:	-4.62341
Coulombic:	-49.0172

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	408.834
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.03
LogP (Chemaxon):	4.74

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value