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Chemical ID: 4128646

COc1cc(ccc1OC(=O)c2ccccc2Cl)C=NNC(=O)c3ccc(cc3O)O

Chemical ID:

4128646

Name [?]:

[4-[(2,4-dihydroxybenzoyl)aminoiminomethyl]-2-methoxy-phenyl] 2-chlorobenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccccc2Cl)C=NNC(=O)c3ccc(cc3O)O

InChi [?]:

InChI=1/C22H17ClN2O6/c1-30-20-10-13(12-24-25-21(28)16-8-7-14(26)11-18(16)27)6-9-19(20)31-22(29)15-4-2-3-5-17(15)23/h2-12,26-27H,1H3,(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,14,15,13,16,6,26,25,7,4,28,19,5,27,12,24,17,29,8,3,22,10,18,20,21,31,30,23,11,2,9/rA:31nCOCCCCCCOCOCCCCCCClCNNCOCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s5;w19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇ClN₂O₆
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	8.71519
Area:	645.857
Solvation:	-7.43124
Coulombic:	-77.6831

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	440.833
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	5.38
LogP (Chemaxon):	4.82

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