Chemical ID: 7130595

CC(C)[NH2+]CC(COc1ccc(cc1)Cl)O
Chemical ID:
7130595
Name [?]:
[3-(4-chlorophenoxy)-2-hydroxy-propyl]-isopropyl-ammonium
SMILES [?]:
CC(C)[NH2+]CC(COc1ccc(cc1)Cl)O
InChi [?]:
InChI=1/C12H18ClNO2/c1-9(2)14-7-11(15)8-16-12-5-3-10(13)4-6-12/h3-6,9,11,14-15H,7-8H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,11,13,10,14,5,7,2,12,6,9,15,4,16,8/E:(1,2)(3,4)(5,6)/rA:16cCCCN+CCCOCCCCCCClO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s6;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H19ClNO2+
All Atoms:35
Heavy Atoms:16
Chiral Atoms:1
ZAP Information [?]
Total:-25.6691
Area:452.554
Solvation:-36.9829
Coulombic:11.7931
Bond Count [?]
All:16
Single:13
Double:3
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:244.738
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:2.38
LogP (Chemaxon):2.31

Name Annotations

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Descriptor Annotations

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