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Chemical ID: 6445513

COc1ccc(cc1OC(=O)c2ccccc2)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

6445513

Name [?]:

[2-methoxy-5-[(3-nitrobenzoyl)aminoiminomethyl]phenyl] benzoate

SMILES [?]:

COc1ccc(cc1OC(=O)c2ccccc2)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H17N3O6/c1-30-19-11-10-15(12-20(19)31-22(27)16-6-3-2-4-7-16)14-23-24-21(26)17-8-5-9-18(13-17)25(28)29/h2-14H,1H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,25,13,17,24,26,5,4,7,28,18,6,12,23,27,3,8,21,10,19,20,29,22,11,30,31,2,9/E:(3,4)(6,7)(28,29)/CRV:25.5/rA:31nCOCCCCCCOCOCCCCCCCNNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s6;w18;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇N₃O₆
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	4.92976
Area:	651.463
Solvation:	-11.3568
Coulombic:	-58.0481

Bond Count [?]

All:	33
Single:	20
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	419.387
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	4.91
LogP (Chemaxon):	4.17

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