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Chemical ID: 7020726

COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)CCCNC(=O)c3ccccc3

Chemical ID:

7020726

Name [?]:

[4-(4-benzamidobutanoylaminoiminomethyl)-2-methoxy-phenyl] benzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)CCCNC(=O)c3ccccc3

InChi [?]:

InChI=1/C26H25N3O5/c1-33-23-17-19(14-15-22(23)34-26(32)21-11-6-3-7-12-21)18-28-29-24(30)13-8-16-27-25(31)20-9-4-2-5-10-20/h2-7,9-12,14-15,17-18H,8,13,16H2,1H3,(H,27,31)(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,32,15,31,33,14,16,24,30,34,13,17,23,6,7,25,4,18,5,29,12,8,3,21,27,10,26,19,20,22,28,11,2,9/E:(4,5)(6,7)(9,10)(11,12)/rA:34nCOCCCCCCOCOCCCCCCCNNCOCCCNCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s5;w18;s19;s20;d21;s21;s23;s24;s25;s26;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅N₃O₅
All Atoms:	59
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2759
Area:	763.255
Solvation:	-6.80545
Coulombic:	-68.5253

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	459.494
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.83
LogP (Chemaxon):	3.58

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