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Chemical ID: 6628339

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)C(C)Oc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6628339

Name [?]:

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

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)C(C)Oc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H23N3O7/c1-3-33-23-15-18(9-14-22(23)35-25(30)19-7-5-4-6-8-19)16-26-27-24(29)17(2)34-21-12-10-20(11-13-21)28(31)32/h4-17H,3H2,1-2H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,25,2,16,15,17,14,18,7,29,31,28,32,8,5,19,24,6,13,30,27,9,4,22,11,20,21,33,23,12,34,35,3,26,10/E:(5,6)(7,8)(10,11)(12,13)(31,32)/CRV:28.5/rA:35cCCOCCCCCCOCOCCCCCCCNNCOCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s6;w19;s20;s21;d22;s22;s24;s24;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₃O₇
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	6.09191
Area:	751.266
Solvation:	-12.6897
Coulombic:	-65.4949

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	477.466
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	5.54
LogP (Chemaxon):	4.83

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