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Chemical ID: 5796477

c1cc(ccc1C=NNC(=O)CNC(=O)c2ccc(cc2)Cl)OC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5796477

Name [?]:

[4-[[2-(4-chlorobenzoyl)aminoacetyl]aminoiminomethyl]phenyl] 4-nitrobenzoate

SMILES [?]:

c1cc(ccc1C=NNC(=O)CNC(=O)c2ccc(cc2)Cl)OC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H17ClN4O6/c24-18-7-3-16(4-8-18)22(30)25-14-21(29)27-26-13-15-1-11-20(12-2-15)34-23(31)17-5-9-19(10-6-17)28(32)33/h1-13H,14H2,(H,25,30)(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,5,17,21,27,31,18,20,28,30,2,4,7,12,6,16,26,19,29,3,10,14,24,22,13,8,9,32,11,15,25,33,34,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(32,33)/CRV:28.5/rA:34nCCCCCCCNNCOCNCOCCCCCCClOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s3;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₇ClN₄O₆
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.05486
Area:	748.46
Solvation:	-10.6566
Coulombic:	-72.0687

Bond Count [?]

All:	36
Single:	22
Double:	14
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	480.857
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	5.06
LogP (Chemaxon):	3.87

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

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Chemical Mix	Source	External ID	Descriptor	Value