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Chemical ID: 6621274

c1ccc(c(c1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccccc3[N+](=O)[O-])Cl

Chemical ID:

6621274

Name [?]:

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

SMILES [?]:

c1ccc(c(c1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccccc3[N+](=O)[O-])Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,2,26,25,6,3,27,24,12,14,11,15,16,21,13,10,5,4,28,23,19,7,32,17,18,29,20,8,30,31,22,9/E:(9,10)(11,12)(29,30)/CRV:26.5/rA:32nCCCCCCCOOCCCCCCCNNCOCOCCCCCCN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s28;d29;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	2.4217
Area:	690.621
Solvation:	-14.8438
Coulombic:	-54.7639

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

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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