ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7106802

Chemical ID:

7106802

Name [?]:

N-[(3-chloro-4,5-dimethoxy-phenyl)methyl]cyclopropanamine

SMILES [?]:

COc1cc(cc(c1OC)Cl)CNC2CC2

InChi [?]:

InChI=1/C12H16ClNO2/c1-15-11-6-8(7-14-9-3-4-9)5-10(13)12(11)16-2/h5-6,9,14H,3-4,7H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,15,16,6,4,12,5,14,7,3,8,11,13,2,9/E:(3,4)/rA:16nCOCCCCCCOCClCNCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s5;s12;s13;s14;s14s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₆ClNO₂
All Atoms:	32
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.06853
Area:	435.507
Solvation:	-3.81915
Coulombic:	-24.1563

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	241.714
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.26
LogP (Chemaxon):	1.98

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