ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6427213

Chemical ID:

6427213

Name [?]:

methyl 4-acetamido-3-nitro-benzoate

SMILES [?]:

CC(=O)Nc1ccc(cc1[N+](=O)[O-])C(=O)OC

InChi [?]:

InChI=1/C10H10N2O5/c1-6(13)11-8-4-3-7(10(14)17-2)5-9(8)12(15)16/h3-5H,1-2H3,(H,11,13)

InChi Info:

AuxInfo=1/1/N:1,17,7,6,9,2,8,5,10,14,4,11,3,15,12,13,16/E:(15,16)/CRV:12.5/rA:17nCCONCCCCCCN+OO-COOC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;d11;s11;s8;d14;s14;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₀N₂O₅
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	3.15287
Area:	415.584
Solvation:	-7.23674
Coulombic:	-50.3644

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	238.197
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	1.62
LogP (Chemaxon):	0.87

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

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Chemical Mix	Source	External ID	Descriptor	Value