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Chemical ID: 7061860

c1ccc(c(c1)C(=O)OC2CCCCC2)NC(=O)c3ccc(o3)c4ccc(cc4Cl)[N+](=O)[O-]

Chemical ID:

7061860

Name [?]:

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

SMILES [?]:

c1ccc(c(c1)C(=O)OC2CCCCC2)NC(=O)c3ccc(o3)c4ccc(cc4Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H21ClN2O6/c25-19-14-15(27(30)31)10-11-17(19)21-12-13-22(33-21)23(28)26-20-9-5-4-8-18(20)24(29)32-16-6-2-1-3-7-16/h4-5,8-14,16H,1-3,6-7H2,(H,26,28)

InChi Info:

AuxInfo=1/1/N:13,12,14,1,2,11,15,6,3,26,25,21,20,28,27,10,24,5,29,4,22,19,17,7,30,16,31,18,8,32,33,9,23/E:(2,3)(6,7)(30,31)/CRV:27.5/rA:33nCCCCCCCOOCCCCCCNCOCCCCOCCCCCCClN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s12;s13;s10s14;s4;s16;d17;s17;d19;s20;d21;s19s22;s22;s24;d25;s26;d27;d24s28;s29;s27;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁ClN₂O₆
All Atoms:	54
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	8.47796
Area:	685.657
Solvation:	-8.66346
Coulombic:	-63.185

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	468.886
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.23
LogP (Chemaxon):	5.75

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