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Chemical ID: 6934787

CCOC(=O)c1ccc(cc1)NC(=O)c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

6934787

Name [?]:

ethyl 4-(2-methyl-3,5-dinitro-benzoyl)aminobenzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)NC(=O)c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C17H15N3O7/c1-3-27-17(22)11-4-6-12(7-5-11)18-16(21)14-8-13(19(23)24)9-15(10(14)2)20(25)26/h4-9H,3H2,1-2H3,(H,18,21)

InChi Info:

AuxInfo=1/1/N:1,21,2,7,11,8,10,16,18,20,6,9,17,15,19,13,4,12,25,22,14,5,26,27,23,24,3/E:(4,5)(6,7)(23,24)(25,26)/CRV:19.5,20.5/rA:27nCCOCOCCCCCCNCOCCCCCCCN+OO-N+OO-/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;s19;d22;s22;s17;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅N₃O₇
All Atoms:	42
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.184781
Area:	589.184
Solvation:	-14.9144
Coulombic:	-57.4245

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	373.317
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	3.12
LogP (Chemaxon):	3.37

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value