ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5054193

Chemical ID:

5054193

Name [?]:

1-(3,4-dichlorophenyl)-2-isopropylamino-ethanol

SMILES [?]:

CC(C)NCC(c1ccc(c(c1)Cl)Cl)O

InChi [?]:

InChI=1/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,8,9,12,5,2,7,10,11,6,14,13,4,15/E:(1,2)/rA:15cCCCNCCCCCCCCClClO/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s10;s6;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₅Cl₂NO
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	1

ZAP Information [?]

Total:	8.439
Area:	438.15
Solvation:	-2.51476
Coulombic:	-27.3318

Bond Count [?]

All:	15
Single:	12
Double:	3
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	248.148
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.06
LogP (Chemaxon):	2.99

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