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Chemical ID: 5844669

COc1cc(ccc1OC(=O)c2ccccc2Cl)C=NNC(=O)c3ccc4c(c3)OCO4

Chemical ID:

5844669

Name [?]:

[4-(benzo[1,3]dioxol-5-ylcarbonylaminoiminomethyl)-2-methoxy-phenyl] 2-chlorobenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccccc2Cl)C=NNC(=O)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C23H17ClN2O6/c1-29-20-10-14(6-8-19(20)32-23(28)16-4-2-3-5-17(16)24)12-25-26-22(27)15-7-9-18-21(11-15)31-13-30-18/h2-12H,13H2,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,14,15,13,16,6,25,7,26,4,29,19,31,5,24,12,17,27,8,3,28,22,10,18,20,21,23,11,2,32,30,9/rA:32nCOCCCCCCOCOCCCCCCClCNNCOCCCCCCOCO/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;s28;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₇ClN₂O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.67302
Area:	660.038
Solvation:	-6.82794
Coulombic:	-63.0204

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	452.844
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.52
LogP (Chemaxon):	4.42

Name Annotations

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

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