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Chemical ID: 6326510

c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

6326510

Name [?]:

[4-[(3,5-dinitrobenzoyl)aminoiminomethyl]phenyl] benzoate

SMILES [?]:

c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C21H14N4O7/c26-20(16-10-17(24(28)29)12-18(11-16)25(30)31)23-22-13-14-6-8-19(9-7-14)32-21(27)15-4-2-1-3-5-15/h1-13H,(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,12,14,11,15,22,26,24,16,13,4,21,23,25,10,19,7,17,18,30,27,20,8,31,32,28,29,9/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(24,25)(28,29,30,31)/CRV:24.5,25.5/rA:32nCCCCCCCOOCCCCCCCNNCOCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;d27;s27;s23;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₄N₄O₇
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.368555
Area:	663.516
Solvation:	-16.9564
Coulombic:	-55.2009

Bond Count [?]

All:	34
Single:	20
Double:	14
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	434.359
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	5.03
LogP (Chemaxon):	4.38

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