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Chemical ID: 6643912

c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6643912

Name [?]:

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

SMILES [?]:

c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H17N3O6/c26-21(15-30-19-12-8-18(9-13-19)25(28)29)24-23-14-16-6-10-20(11-7-16)31-22(27)17-4-2-1-3-5-17/h1-14H,15H2,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,12,14,25,27,11,15,24,28,16,21,13,4,26,23,10,19,7,17,18,29,20,8,30,31,22,9/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(28,29)/CRV:25.5/rA:31nCCCCCCCOOCCCCCCCNNCOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	4.69177
Area:	679.445
Solvation:	-12.2944
Coulombic:	-56.6412

Bond Count [?]

All:	33
Single:	20
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	419.387
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	4.95
LogP (Chemaxon):	4.2

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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