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Chemical ID: 5891860

c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2ccc(c(c2)C(=O)N3CCCC3)N4CCCCC4

Chemical ID:

5891860

Name [?]:

3-nitro-N-[4-(1-piperidyl)-3-pyrrolidin-1-ylcarbonyl-phenyl]-benzamide

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2ccc(c(c2)C(=O)N3CCCC3)N4CCCCC4

InChi [?]:

InChI=1/C23H26N4O4/c28-22(17-7-6-8-19(15-17)27(30)31)24-18-9-10-21(25-11-2-1-3-12-25)20(16-18)23(29)26-13-4-5-14-26/h6-10,15-16H,1-5,11-14H2,(H,24,28)

InChi Info:

AuxInfo=1/1/N:29,28,30,23,24,1,2,6,14,15,27,31,22,25,4,18,3,13,5,17,16,10,19,12,26,21,7,11,20,8,9/E:(2,3)(4,5)(11,12)(13,14)(30,31)/CRV:27.5/rA:31nCCCCCCN+OO-CONCCCCCCCONCCCCNCCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s21;s22;s23;s21s24;s16;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₄O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	6.71017
Area:	648.212
Solvation:	-9.49513
Coulombic:	-54.8435

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	422.477
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.89
LogP (Chemaxon):	3.51

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