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Chemical ID: 5892265

CCC(C)NC(=O)c1cc(ccc1N2CCCC2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])Cl

Chemical ID:

5892265

Name [?]:

5-(4-chloro-3-nitro-benzoyl)amino-2-pyrrolidin-1-yl-N-sec-butyl-benzamide

SMILES [?]:

CCC(C)NC(=O)c1cc(ccc1N2CCCC2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C22H25ClN4O4/c1-3-14(2)24-22(29)17-13-16(7-9-19(17)26-10-4-5-11-26)25-21(28)15-6-8-18(23)20(12-15)27(30)31/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,24,29)(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,4,2,16,17,23,11,24,12,15,18,27,9,3,22,10,8,25,13,26,20,6,31,5,19,14,28,21,7,29,30/E:(4,5)(10,11)(30,31)/CRV:27.5/rA:31cCCCCNCOCCCCCCNCCCCNCOCCCCCCN+OO-Cl/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s14;s15;s16;s14s17;s10;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;d28;s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅ClN₄O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	6.8573
Area:	677.781
Solvation:	-10.0872
Coulombic:	-57.9369

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	444.911
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.74
LogP (Chemaxon):	4.29

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

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Chemical Mix	Source	External ID	Descriptor	Value