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Chemical ID: 5457489

c1ccc(cc1)CN2CCN(CC2)c3ccc(cc3[N+](=O)[O-])C(=O)c4ccccc4

Chemical ID:

5457489

Name [?]:

[4-(4-benzylpiperazin-1-yl)-3-nitro-phenyl]-phenyl-methanone

SMILES [?]:

c1ccc(cc1)CN2CCN(CC2)c3ccc(cc3[N+](=O)[O-])C(=O)c4ccccc4

InChi [?]:

InChI=1/C24H23N3O3/c28-24(20-9-5-2-6-10-20)21-11-12-22(23(17-21)27(29)30)26-15-13-25(14-16-26)18-19-7-3-1-4-8-19/h1-12,17H,13-16,18H2

InChi Info:

AuxInfo=1/0/N:1,28,2,6,27,29,3,5,26,30,16,15,9,13,10,12,18,7,4,25,17,14,19,23,8,11,20,24,21,22/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(29,30)/CRV:27.5/rA:30nCCCCCCCNCCNCCCCCCCCN+OO-COCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;d15;s16;d17;d14s18;s19;d20;s20;s17;d23;s23;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₃O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.14815
Area:	618.262
Solvation:	-9.30841
Coulombic:	-33.1606

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	401.458
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.91
LogP (Chemaxon):	5.06

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value