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Chemical ID: 4289707

COc1cc(ccc1OC(=O)c2cc(c(c(c2)OC)OC)OC)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4289707

Name [?]:

[2-methoxy-4-[(4-nitrobenzoyl)aminoiminomethyl]phenyl] 3,4,5-trimethoxybenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2cc(c(c(c2)OC)OC)OC)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H23N3O9/c1-33-20-11-15(14-26-27-24(29)16-6-8-18(9-7-16)28(31)32)5-10-19(20)37-25(30)17-12-21(34-2)23(36-4)22(13-17)35-3/h5-14H,1-4H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,19,23,21,6,30,34,31,33,7,4,17,13,24,5,29,12,32,8,3,16,14,15,27,10,25,26,35,28,11,36,37,2,18,22,20,9/E:(2,3)(6,7)(8,9)(12,13)(21,22)(31,32)(34,35)/CRV:28.5/rA:37nCOCCCCCCOCOCCCCCCOCOCOCCNNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s14;s22;s5;w24;s25;s26;d27;s27;s29;d30;s31;d32;d29s33;s32;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₃O₉
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	3.30632
Area:	753.369
Solvation:	-15.5279
Coulombic:	-77.4907

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	12
Chiral:	1
Rigid Segments:	11

Chemical Properties

Molecular Weight:	509.465
H-Bond Donors:	1
H-Bond Acceptors:	12
XLogP:	4.25
LogP (Chemaxon):	3.42

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

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Chemical Mix	Source	External ID	Descriptor	Value