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Chemical ID: 6629214

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6629214

Name [?]:

[2-methoxy-4-[[2-(4-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 4-propoxybenzoate

SMILES [?]:

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C26H25N3O8/c1-3-14-35-21-9-5-19(6-10-21)26(31)37-23-13-4-18(15-24(23)34-2)16-27-28-25(30)17-36-22-11-7-20(8-12-22)29(32)33/h4-13,15-16H,3,14,17H2,1-2H3,(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,21,2,16,7,9,31,33,6,10,30,34,15,3,18,22,27,17,8,32,5,29,14,19,25,11,23,24,35,26,12,36,37,20,4,28,13/E:(5,6)(7,8)(9,10)(11,12)(32,33)/CRV:29.5/rA:37nCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;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:	5.22163
Area:	800.156
Solvation:	-14.7823
Coulombic:	-70.4272

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	14
Chiral:	1
Rigid Segments:	11

Chemical Properties

Molecular Weight:	507.492
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	5.29
LogP (Chemaxon):	4.51

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