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Chemical ID: 6875957

COc1ccc(cc1)NC(=O)COC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

6875957

Name [?]:

(4-methoxyphenyl)carbamoylmethyl 3,5-dinitrobenzoate

SMILES [?]:

COc1ccc(cc1)NC(=O)COC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C16H13N3O8/c1-26-14-4-2-11(3-5-14)17-15(20)9-27-16(21)10-6-12(18(22)23)8-13(7-10)19(24)25/h2-8H,9H2,1H3,(H,17,20)

InChi Info:

AuxInfo=1/1/N:1,5,7,4,8,17,21,19,12,16,6,18,20,3,10,14,9,25,22,11,15,26,27,23,24,2,13/E:(2,3)(4,5)(6,7)(12,13)(18,19)(22,23,24,25)/CRV:18.5,19.5/rA:27nCOCCCCCCNCOCOCOCCCCCCN+OO-N+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;d22;s22;s18;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃N₃O₈
All Atoms:	40
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	-1.8446
Area:	600.468
Solvation:	-16.8563
Coulombic:	-62.5313

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	375.29
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	2.15
LogP (Chemaxon):	2.33

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