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Chemical ID: 6626308

c1ccc(c(c1)[N+](=O)[O-])OCC(=O)NN=Cc2cccc(c2)OC(=O)c3ccc(cc3)Cl

Chemical ID:

6626308

Name [?]:

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

SMILES [?]:

c1ccc(c(c1)[N+](=O)[O-])OCC(=O)NN=Cc2cccc(c2)OC(=O)c3ccc(cc3)Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,2,19,18,20,6,3,27,31,28,30,22,16,11,17,26,29,21,5,4,12,24,32,15,14,7,13,25,8,9,10,23/E:(8,9)(10,11)(29,30)/CRV:26.5/rA:32nCCCCCCN+OO-OCCONNCCCCCCCOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	2.88188
Area:	697.19
Solvation:	-14.5479
Coulombic:	-55.1494

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