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Chemical ID: 6445832

Cc1ccc(cc1)C(=O)Oc2cc(ccc2OC)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

6445832

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)C(=O)Oc2cc(ccc2OC)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H19N3O6/c1-15-6-9-17(10-7-15)23(28)32-21-12-16(8-11-20(21)31-2)14-24-25-22(27)18-4-3-5-19(13-18)26(29)30/h3-14H,1-2H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,18,26,25,27,3,7,14,4,6,15,12,29,19,2,13,5,24,28,16,11,22,8,20,21,30,23,9,31,32,17,10/E:(6,7)(9,10)(29,30)/CRV:26.5/rA:32nCCCCCCCCOOCCCCCCOCCNNCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;s17;s13;w19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉N₃O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	5.5906
Area:	677.205
Solvation:	-11.3395
Coulombic:	-57.9166

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	433.414
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.35
LogP (Chemaxon):	4.64

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