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Chemical ID: 5279356

COC(=O)c1ccccc1NC(=O)c2ccc(o2)c3ccc(cc3Cl)[N+](=O)[O-]

Chemical ID:

5279356

Name [?]:

methyl 2-[[5-(2-chloro-4-nitro-phenyl)-2-furyl]carbonylamino]benzoate

SMILES [?]:

COC(=O)c1ccccc1NC(=O)c2ccc(o2)c3ccc(cc3Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H13ClN2O6/c1-27-19(24)13-4-2-3-5-15(13)21-18(23)17-9-8-16(28-17)12-7-6-11(22(25)26)10-14(12)20/h2-10H,1H3,(H,21,23)

InChi Info:

AuxInfo=1/1/N:1,7,8,6,9,21,20,16,15,23,22,19,5,24,10,17,14,12,3,25,11,26,13,4,27,28,2,18/E:(25,26)/CRV:22.5/rA:28nCOCOCCCCCCNCOCCCCOCCCCCCClN+OO-/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s11;d12;s12;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s24;s22;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₃ClN₂O₆
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	6.24957
Area:	604.858
Solvation:	-8.87187
Coulombic:	-61.6486

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	400.769
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.4
LogP (Chemaxon):	4.17

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