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Chemical ID: 7377570

Cc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc(cc2C)[N+](=O)[O-]

Chemical ID:

7377570

Name [?]:

(2-methyl-4-nitro-phenyl)carbamoylmethyl 4-methyl-3-nitro-benzoate

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc(cc2C)[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,24,3,4,20,19,22,6,14,2,23,5,21,18,7,15,11,17,25,8,16,12,26,27,9,10,13/E:(23,24)(25,26)/CRV:19.5,20.5/rA:27nCCCCCCCN+OO-COOCCONCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s21;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	0.988923
Area:	596.098
Solvation:	-13.9135
Coulombic:	-62.8143

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

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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