ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4129650

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)CNC(=O)c3cccc(c3)Cl

Chemical ID:

4129650

Name [?]:

[4-[[2-(3-chlorobenzoyl)aminoacetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-ethoxybenzoate

SMILES [?]:

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)CNC(=O)c3cccc(c3)Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,20,2,32,31,33,15,6,8,5,9,14,17,35,21,26,16,7,30,34,4,13,18,24,28,10,36,27,22,23,25,29,11,19,3,12/E:(8,9)(10,11)/rA:36nCCOCCCCCCCOOCCCCCCOCCNNCOCNCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s16;w21;s22;s23;d24;s24;s26;s27;d28;s28;s30;d31;s32;d33;d30s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.5091
Area:	795.308
Solvation:	-7.3736
Coulombic:	-75.7093

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

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

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