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Chemical ID: 6876041

CCOc1ccc(cc1)NC(=O)COC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

6876041

Name [?]:

(4-ethoxyphenyl)carbamoylmethyl 3,5-dinitrobenzoate

SMILES [?]:

CCOc1ccc(cc1)NC(=O)COC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C17H15N3O8/c1-2-27-15-5-3-12(4-6-15)18-16(21)10-28-17(22)11-7-13(19(23)24)9-14(8-11)20(25)26/h3-9H,2,10H2,1H3,(H,18,21)

InChi Info:

AuxInfo=1/1/N:1,2,6,8,5,9,18,22,20,13,17,7,19,21,4,11,15,10,26,23,12,16,27,28,24,25,3,14/E:(3,4)(5,6)(7,8)(13,14)(19,20)(23,24,25,26)/CRV:19.5,20.5/rA:28nCCOCCCCCCNCOCOCOCCCCCCN+OO-N+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;s19;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅N₃O₈
All Atoms:	43
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	-1.05875
Area:	626.884
Solvation:	-16.7308
Coulombic:	-62.7979

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	389.316
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	2.57
LogP (Chemaxon):	2.67

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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