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Chemical ID: 6431332

c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)CNC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6431332

Name [?]:

[4-[[2-(4-nitrobenzoyl)aminoacetyl]aminoiminomethyl]phenyl] benzoate

SMILES [?]:

c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)CNC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H18N4O6/c28-21(15-24-22(29)17-8-10-19(11-9-17)27(31)32)26-25-14-16-6-12-20(13-7-16)33-23(30)18-4-2-1-3-5-18/h1-14H,15H2,(H,24,29)(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,12,14,26,30,27,29,11,15,16,21,13,25,4,28,10,19,23,7,22,17,18,31,20,24,8,32,33,9/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(31,32)/CRV:27.5/rA:33nCCCCCCCOOCCCCCCCNNCOCNCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈N₄O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	7.36728
Area:	719.158
Solvation:	-10.6117
Coulombic:	-72.3536

Bond Count [?]

All:	35
Single:	21
Double:	14
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	446.412
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	4.44
LogP (Chemaxon):	3.35

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