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Chemical ID: 6883732

CCOC(=O)c1ccc(cc1)NC(=O)COC(=O)c2cc(c(c(c2)[N+](=O)[O-])C)[N+](=O)[O-]

Chemical ID:

6883732

Name [?]:

(4-ethoxycarbonylphenyl)carbamoylmethyl 4-methyl-3,5-dinitro-benzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)NC(=O)COC(=O)c2cc(c(c(c2)[N+](=O)[O-])C)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H17N3O9/c1-3-30-18(24)12-4-6-14(7-5-12)20-17(23)10-31-19(25)13-8-15(21(26)27)11(2)16(9-13)22(28)29/h4-9H,3,10H2,1-2H3,(H,20,23)

InChi Info:

AuxInfo=1/1/N:1,28,2,7,11,8,10,20,24,15,22,6,19,9,21,23,13,4,17,12,29,25,14,5,18,30,31,26,27,3,16/E:(4,5)(6,7)(8,9)(15,16)(21,22)(26,27,28,29)/CRV:21.5,22.5/rA:31nCCOCOCCCCCCNCOCOCOCCCCCCN+OO-CN+OO-/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;d25;s25;s22;s21;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇N₃O₉
All Atoms:	48
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	0.680584
Area:	671.064
Solvation:	-16.096
Coulombic:	-76.3213

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	431.353
H-Bond Donors:	1
H-Bond Acceptors:	12
XLogP:	2.82
LogP (Chemaxon):	2.94

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