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Chemical ID: 6629629

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6629629

Name [?]:

[2-ethoxy-4-[[2-(4-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 4-ethoxybenzoate

SMILES [?]:

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C26H25N3O8/c1-3-34-21-10-6-19(7-11-21)26(31)37-23-14-5-18(15-24(23)35-4-2)16-27-28-25(30)17-36-22-12-8-20(9-13-22)29(32)33/h5-16H,3-4,17H2,1-2H3,(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,21,2,20,15,6,8,31,33,5,9,30,34,14,17,22,27,16,7,32,4,29,13,18,25,10,23,24,35,26,11,36,37,3,19,28,12/E:(6,7)(8,9)(10,11)(12,13)(32,33)/CRV:29.5/rA:37nCCOCCCCCCCOOCCCCCCOCCCNNCOCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s20;s16;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;s32;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅N₃O₈
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	5.24518
Area:	798.788
Solvation:	-14.7245
Coulombic:	-70.2253

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	507.492
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	5.35
LogP (Chemaxon):	4.38

Name Annotations

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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