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Chemical ID: 6646653

Cc1ccccc1C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccccc3[N+](=O)[O-]

Chemical ID:

6646653

Name [?]:

[4-[[2-(2-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 2-methylbenzoate

SMILES [?]:

Cc1ccccc1C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccccc3[N+](=O)[O-]

InChi [?]:

InChI=1/C23H19N3O6/c1-16-6-2-3-7-19(16)23(28)32-18-12-10-17(11-13-18)14-24-25-22(27)15-31-21-9-5-4-8-20(21)26(29)30/h2-14H,15H2,1H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,4,5,27,26,3,6,28,25,13,15,12,16,17,22,2,14,11,7,29,24,20,8,18,19,30,21,9,31,32,23,10/E:(10,11)(12,13)(29,30)/CRV:26.5/rA:32nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s29;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	2.42623
Area:	677.476
Solvation:	-14.5107
Coulombic:	-55.1267

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	433.414
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.38
LogP (Chemaxon):	4.67

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