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Chemical ID: 4130362

CCOc1cc(ccc1OC(=O)c2ccc(cc2)OC)C=NNC(=O)C(C)Oc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4130362

Name [?]:

[2-ethoxy-4-[2-(4-nitrophenoxy)propanoylaminoiminomethyl]phenyl] 4-methoxybenzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(cc2)OC)C=NNC(=O)C(C)Oc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,27,20,2,7,14,18,31,33,15,17,30,34,8,5,21,26,6,13,32,16,29,9,4,24,11,22,23,35,25,12,36,37,19,3,28,10/E:(6,7)(8,9)(10,11)(12,13)(32,33)/CRV:29.5/rA:37cCCOCCCCCCOCOCCCCCCOCCNNCOCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s19;s6;w21;s22;s23;d24;s24;s26;s26;s28;s29;d30;s31;d32;d29s33;s32;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅N₃O₈
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	5.6486
Area:	788.219
Solvation:	-14.0569
Coulombic:	-71.3962

Bond Count [?]

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

Chemical Properties

Molecular Weight:	507.492
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	5.46
LogP (Chemaxon):	4.57

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