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Chemical ID: 6627917

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

6627917

Name [?]:

[4-[(3-nitrobenzoyl)aminoiminomethyl]phenyl] 3,4-dimethoxybenzoate

SMILES [?]:

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H19N3O7/c1-31-20-11-8-17(13-21(20)32-2)23(28)33-19-9-6-15(7-10-19)14-24-25-22(27)16-4-3-5-18(12-16)26(29)30/h3-14H,1-2H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,10,27,26,28,16,18,5,15,19,4,30,7,20,17,25,6,29,14,3,8,23,11,21,22,31,24,12,32,33,2,9,13/E:(6,7)(9,10)(29,30)/CRV:26.5/rA:33nCOCCCCCCOCCOOCCCCCCCNNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉N₃O₇
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	3.9494
Area:	695.314
Solvation:	-13.4334
Coulombic:	-62.9929

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	449.413
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	4.83
LogP (Chemaxon):	3.92

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