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Chemical ID: 6445632

COc1ccc(cc1OC(=O)c2ccccc2)C=NNC(=O)c3cccc(c3)Cl

Chemical ID:

6445632

Name [?]:

[5-[(3-chlorobenzoyl)aminoiminomethyl]-2-methoxy-phenyl] benzoate

SMILES [?]:

COc1ccc(cc1OC(=O)c2ccccc2)C=NNC(=O)c3cccc(c3)Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,15,14,16,25,13,17,24,26,5,4,7,28,18,6,12,23,27,3,8,21,10,29,19,20,22,11,2,9/E:(3,4)(6,7)/rA:29nCOCCCCCCOCOCCCCCCCNNCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s6;w18;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.74
Area:	635.628
Solvation:	-5.15071
Coulombic:	-48.9558

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:	5.76
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

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Chemical Mix	Source	External ID	Descriptor	Value