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Chemical ID: 5554077

c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)c4ccc(cc4[N+](=O)[O-])C(=O)N

Chemical ID:

5554077

Name [?]:

4-(4-benzhydrylpiperazin-1-yl)-3-nitro-benzamide

SMILES [?]:

c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)c4ccc(cc4[N+](=O)[O-])C(=O)N

InChi [?]:

InChI=1/C24H24N4O3/c25-24(29)20-11-12-21(22(17-20)28(30)31)26-13-15-27(16-14-26)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16H2,(H2,25,29)

InChi Info:

AuxInfo=1/1/N:1,11,2,6,10,12,3,5,9,13,22,21,16,18,15,19,24,4,8,23,20,25,7,29,31,17,14,26,30,27,28/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(18,19)(30,31)/CRV:28.5/rA:31nCCCCCCCCCCCCCNCCNCCCCCCCCN+OO-CON/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s7;s14;s15;s16;s17;s14s18;s17;s20;d21;s22;d23;d20s24;s25;d26;s26;s23;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₄N₄O₃
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	6.34525
Area:	635.202
Solvation:	-9.5348
Coulombic:	-50.6217

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	416.473
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.81
LogP (Chemaxon):	4.34

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