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Chemical ID: 6875978

Cc1cc(ccc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc(cc2)OC

Chemical ID:

6875978

Name [?]:

(4-methoxyphenyl)carbamoylmethyl 3-methyl-4-nitro-benzoate

SMILES [?]:

Cc1cc(ccc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc(cc2)OC

InChi [?]:

InChI=1/C17H16N2O6/c1-11-9-12(3-8-15(11)19(22)23)17(21)25-10-16(20)18-13-4-6-14(24-2)7-5-13/h3-9H,10H2,1-2H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,25,5,19,23,20,22,6,3,14,2,4,18,21,7,15,11,17,8,16,12,9,10,24,13/E:(4,5)(6,7)(22,23)/CRV:19.5/rA:25nCCCCCCCN+OO-COOCCONCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s4;d11;s11;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆N₂O₆
All Atoms:	41
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	4.19263
Area:	564.903
Solvation:	-9.92995
Coulombic:	-58.7344

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	344.319
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.61
LogP (Chemaxon):	2.84

Name Annotations

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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