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Chemical ID: 5009244

Chemical ID:

5009244

Name [?]:

1-[(2-chloro-5-nitro-phenyl)methyl]piperazine

SMILES [?]:

c1cc(c(cc1[N+](=O)[O-])CN2CCNCC2)Cl

InChi [?]:

InChI=1/C11H14ClN3O2/c12-11-2-1-10(15(16)17)7-9(11)8-14-5-3-13-4-6-14/h1-2,7,13H,3-6,8H2

InChi Info:

AuxInfo=1/0/N:1,2,13,15,12,16,5,10,4,6,3,17,14,11,7,8,9/E:(3,4)(5,6)(16,17)/CRV:15.5/rA:17nCCCCCCN+OO-CNCCNCCCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;s10;s11;s12;s13;s14;s11s15;s3;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₄ClN₃O₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	3.52882
Area:	423.127
Solvation:	-7.04936
Coulombic:	-25.1174

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	255.701
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.57
LogP (Chemaxon):	1.84

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