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Chemical ID: 6628328

COc1cccc(c1)C(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc(c(c3)Cl)Cl

Chemical ID:

6628328

Name [?]:

[2-methoxy-4-[(3-methoxybenzoyl)aminoiminomethyl]phenyl] 3,4-dichlorobenzoate

SMILES [?]:

COc1cccc(c1)C(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc(c(c3)Cl)Cl

InChi [?]:

InChI=1/C23H18Cl2N2O5/c1-30-17-5-3-4-15(11-17)22(28)27-26-13-14-6-9-20(21(10-14)31-2)32-23(29)16-7-8-18(24)19(25)12-16/h3-13H,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,21,5,6,4,15,26,27,16,19,8,30,13,14,7,25,3,28,29,17,18,9,23,32,31,12,11,10,24,2,20,22/rA:32nCOCCCCCCCONNCCCCCCCOCOCOCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈Cl₂N₂O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8896
Area:	701.183
Solvation:	-6.64001
Coulombic:	-54.6897

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	473.305
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.3
LogP (Chemaxon):	5.0

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