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Chemical ID: 5796825

CCOc1cc(ccc1OC(=O)c2ccccc2Cl)C=NNC(=O)CNC(=O)c3ccc(cc3)Cl

Chemical ID:

5796825

Name [?]:

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

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccccc2Cl)C=NNC(=O)CNC(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C25H21Cl2N3O5/c1-2-34-22-13-16(7-12-21(22)35-25(33)19-5-3-4-6-20(19)27)14-29-30-23(31)15-28-24(32)17-8-10-18(26)11-9-17/h3-14H,2,15H2,1H3,(H,28,32)(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,2,15,16,14,17,7,30,34,31,33,8,5,20,25,6,29,32,13,18,9,4,23,27,11,35,19,26,21,22,24,28,12,3,10/E:(8,9)(10,11)/rA:35nCCOCCCCCCOCOCCCCCCClCNNCOCNCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;s6;w20;s21;s22;d23;s23;s25;s26;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁Cl₂N₃O₅
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3589
Area:	782.251
Solvation:	-6.1974
Coulombic:	-69.3865

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	514.357
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	5.98
LogP (Chemaxon):	4.52

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