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Chemical ID: 6626340

c1cc(cc(c1)OC(=O)c2ccc(cc2)Cl)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6626340

Name [?]:

[3-[[2-(4-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 4-chlorobenzoate

SMILES [?]:

c1cc(cc(c1)OC(=O)c2ccc(cc2)Cl)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H16ClN3O6/c23-17-6-4-16(5-7-17)22(28)32-20-3-1-2-15(12-20)13-24-25-21(27)14-31-19-10-8-18(9-11-19)26(29)30/h1-13H,14H2,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,2,6,11,15,12,14,26,28,25,29,4,17,22,3,10,13,27,24,5,20,8,16,18,19,30,21,9,31,32,23,7/E:(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:26.5/rA:32nCCCCCCOCOCCCCCCClCNNCOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;s3;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₆ClN₃O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	5.41652
Area:	712.503
Solvation:	-12.3961
Coulombic:	-56.3923

Bond Count [?]

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

Chemical Properties

Molecular Weight:	453.832
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.57
LogP (Chemaxon):	4.72

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