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Chemical ID: 6942716

c1ccc(cc1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCCC4

Chemical ID:

6942716

Name [?]:

N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-yl-benzamide

SMILES [?]:

c1ccc(cc1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCCC4

InChi [?]:

InChI=1/C24H22N4O4/c29-23(17-6-2-1-3-7-17)25-19-9-11-20(12-10-19)26-24(30)18-8-13-21(22(16-18)28(31)32)27-14-4-5-15-27/h1-3,6-13,16H,4-5,14-15H2,(H,25,29)(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,2,6,30,31,3,5,20,11,15,12,14,21,29,32,24,4,19,10,13,22,23,7,17,9,16,28,25,8,18,26,27/E:(2,3)(4,5)(6,7)(9,10)(11,12)(14,15)(31,32)/CRV:28.5/rA:32nCCCCCCCONCCCCCCNCOCCCCCCN+OO-NCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;d25;s25;s22;s28;s29;s30;s28s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₄O₄
All Atoms:	54
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	6.36259
Area:	666.582
Solvation:	-10.302
Coulombic:	-59.663

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	430.456
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.02
LogP (Chemaxon):	4.7

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