ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7113810

Chemical ID:

7113810

Name [?]:

N-[(3-chloro-5-ethoxy-4-methoxy-phenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)-methanamine

SMILES [?]:

CCN1CCCC1CNCc2cc(c(c(c2)Cl)OC)OCC

InChi [?]:

InChI=1/C17H27ClN2O2/c1-4-20-8-6-7-14(20)12-19-11-13-9-15(18)17(21-3)16(10-13)22-5-2/h9-10,14,19H,4-8,11-12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,22,19,2,21,5,6,4,16,12,10,8,11,7,15,13,14,17,9,3,18,20/rA:22cCCNCCCCCNCCCCCCCClOCOCC/rB:s1;s2;s3;s4;s5;s3s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s14;s18;s13;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₇ClN₂O₂
All Atoms:	49
Heavy Atoms:	22
Chiral Atoms:	2

ZAP Information [?]

Total:	9.60554
Area:	556.19
Solvation:	-4.29921
Coulombic:	-29.3794

Bond Count [?]

All:	23
Single:	20
Double:	3
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	326.861
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.96
LogP (Chemaxon):	2.64

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