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Chemical ID: 4171791

Chemical ID:

4171791

Name [?]:

1-[(2-chloro-5-nitro-phenyl)methyl]piperidin-4-ol

SMILES [?]:

c1cc(c(cc1[N+](=O)[O-])CN2CCC(CC2)O)Cl

InChi [?]:

InChI=1/C12H15ClN2O3/c13-12-2-1-10(15(17)18)7-9(12)8-14-5-3-11(16)4-6-14/h1-2,7,11,16H,3-6,8H2

InChi Info:

AuxInfo=1/0/N:1,2,13,15,12,16,5,10,4,6,14,3,18,11,7,17,8,9/E:(3,4)(5,6)(17,18)/CRV:15.5/rA:18nCCCCCCN+OO-CNCCCCCOCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;s10;s11;s12;s13;s14;s11s15;s14;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅ClN₂O₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	3.08344
Area:	445.513
Solvation:	-8.05438
Coulombic:	-33.0157

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	270.712
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.0
LogP (Chemaxon):	1.96

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value