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Chemical ID: 4464363

COC(=O)c1ccc(c(c1)NC(=O)c2ccc(o2)c3ccc(cc3Cl)[N+](=O)[O-])C(=O)OC

Chemical ID:

4464363

Name [?]:

dimethyl 2-[[5-(2-chloro-4-nitro-phenyl)-2-furyl]carbonylamino]benzene-1,4-dicarboxylate

SMILES [?]:

COC(=O)c1ccc(c(c1)NC(=O)c2ccc(o2)c3ccc(cc3Cl)[N+](=O)[O-])C(=O)OC

InChi [?]:

InChI=1/C21H15ClN2O8/c1-30-20(26)11-3-5-14(21(27)31-2)16(9-11)23-19(25)18-8-7-17(32-18)13-6-4-12(24(28)29)10-15(13)22/h3-10H,1-2H3,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,32,6,21,7,20,16,15,10,23,5,22,19,8,24,9,17,14,12,3,29,25,11,26,13,4,30,27,28,2,31,18/E:(28,29)/CRV:24.5/rA:32nCOCOCCCCCCNCOCCCCOCCCCCCClN+OO-COOC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s24;s22;d26;s26;s8;d29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅ClN₂O₈
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	7.14869
Area:	681.848
Solvation:	-9.89752
Coulombic:	-80.0821

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	458.805
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	4.34
LogP (Chemaxon):	3.72

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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