ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6363959

Chemical ID:

6363959

Name [?]:

methyl (2-methyl-4-nitro-phenyl)aminoformate

SMILES [?]:

Cc1cc(ccc1NC(=O)OC)[N+](=O)[O-]

InChi [?]:

InChI=1/C9H10N2O4/c1-6-5-7(11(13)14)3-4-8(6)10-9(12)15-2/h3-5H,1-2H3,(H,10,12)

InChi Info:

AuxInfo=1/1/N:1,12,5,6,3,2,4,7,9,8,13,10,14,15,11/E:(13,14)/CRV:11.5/rA:15nCCCCCCCNCOOCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s4;d13;s13;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₉H₁₀N₂O₄
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	2.61621
Area:	383.298
Solvation:	-6.96625
Coulombic:	-44.2784

Bond Count [?]

All:	15
Single:	10
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	210.187
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.44
LogP (Chemaxon):	2.42

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