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Chemical ID: 6884031

Cc1ccccc1NC(=O)COC(=O)c2cc(c(c(c2)[N+](=O)[O-])C)[N+](=O)[O-]

Chemical ID:

6884031

Name [?]:

o-tolylcarbamoylmethyl 4-methyl-3,5-dinitro-benzoate

SMILES [?]:

Cc1ccccc1NC(=O)COC(=O)c2cc(c(c(c2)[N+](=O)[O-])C)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H15N3O7/c1-10-5-3-4-6-13(10)18-16(21)9-27-17(22)12-7-14(19(23)24)11(2)15(8-12)20(25)26/h3-8H,9H2,1-2H3,(H,18,21)

InChi Info:

AuxInfo=1/1/N:1,24,4,5,3,6,16,20,11,2,18,15,7,17,19,9,13,8,25,21,10,14,26,27,22,23,12/E:(7,8)(14,15)(19,20)(23,24,25,26)/CRV:19.5,20.5/rA:27nCCCCCCCNCOCOCOCCCCCCN+OO-CN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;d21;s21;s18;s17;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-0.486495
Area:	583.503
Solvation:	-15.0741
Coulombic:	-57.2122

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:	2.69
LogP (Chemaxon):	2.87

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

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

Chemical Mix	Source	External ID	Descriptor	Value