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Chemical ID: 5796927

COc1cc(ccc1OC(=O)c2ccc(cc2)[N+](=O)[O-])C=NNC(=O)COc3ccc(cc3)Cl

Chemical ID:

5796927

Name [?]:

[4-[[2-(4-chlorophenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-nitrobenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccc(cc2)[N+](=O)[O-])C=NNC(=O)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C23H18ClN3O7/c1-32-21-12-15(13-25-26-22(28)14-33-19-9-5-17(24)6-10-19)2-11-20(21)34-23(29)16-3-7-18(8-4-16)27(30)31/h2-13H,14H2,1H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,6,13,17,30,32,14,16,29,33,7,4,21,26,5,12,31,15,28,8,3,24,10,34,22,23,18,25,11,19,20,2,27,9/E:(3,4)(5,6)(7,8)(9,10)(30,31)/CRV:27.5/rA:34nCOCCCCCCOCOCCCCCCN+OO-CNNCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;s5;w21;s22;s23;d24;s24;s26;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈ClN₃O₇
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	5.1903
Area:	739.529
Solvation:	-13.2979
Coulombic:	-63.9631

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	483.858
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	5.22
LogP (Chemaxon):	4.46

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value