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Chemical ID: 5591948

CCOc1cc(ccc1OC(=O)c2ccc(cc2)[N+](=O)[O-])C=NNC(=O)COc3ccc(cc3)C

Chemical ID:

5591948

Name [?]:

[2-ethoxy-4-[[2-(4-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-nitrobenzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(cc2)[N+](=O)[O-])C=NNC(=O)COc3ccc(cc3)C

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,35,2,31,33,7,14,18,15,17,30,34,8,5,22,27,32,6,13,16,29,9,4,25,11,23,24,19,26,12,20,21,3,28,10/E:(4,5)(7,8)(9,10)(11,12)(31,32)/CRV:28.5/rA:35nCCOCCCCCCOCOCCCCCCN+OO-CNNCOCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;d19;s19;s6;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₃O₇
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	5.80255
Area:	756.724
Solvation:	-13.1155
Coulombic:	-64.201

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:	5.45
LogP (Chemaxon):	4.76

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