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Chemical ID: 4130492

CCOc1cc(ccc1OC(=O)c2ccc(cc2)OC)C=NNC(=O)CNC(=O)c3ccccc3Cl

Chemical ID:

4130492

Name [?]:

[4-[[2-(2-chlorobenzoyl)aminoacetyl]aminoiminomethyl]-2-ethoxy-phenyl] 4-methoxybenzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(cc2)OC)C=NNC(=O)CNC(=O)c3ccccc3Cl

InChi [?]:

InChI=1/C26H24ClN3O6/c1-3-35-23-14-17(8-13-22(23)36-26(33)18-9-11-19(34-2)12-10-18)15-29-30-24(31)16-28-25(32)20-6-4-5-7-21(20)27/h4-15H,3,16H2,1-2H3,(H,28,32)(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,20,2,32,33,31,34,7,14,18,15,17,8,5,21,26,6,13,16,30,35,9,4,24,28,11,36,27,22,23,25,29,12,19,3,10/E:(9,10)(11,12)/rA:36nCCOCCCCCCOCOCCCCCCOCCNNCOCNCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s19;s6;w21;s22;s23;d24;s24;s26;s27;d28;s28;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄ClN₃O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9225
Area:	782.666
Solvation:	-7.64415
Coulombic:	-75.3587

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	509.938
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	5.27
LogP (Chemaxon):	3.75

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