ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7205717

Chemical ID:

7205717

Name [?]:

2-[(3-chlorophenyl)carbamoyl]ethyl-(cyclopropylmethyl)-propyl-ammonium

SMILES [?]:

CCC[NH+](CCC(=O)Nc1cccc(c1)Cl)CC2CC2

InChi [?]:

InChI=1/C16H23ClN2O/c1-2-9-19(12-13-6-7-13)10-8-16(20)18-15-5-3-4-14(17)11-15/h3-5,11,13H,2,6-10,12H2,1H3,(H,18,20)/p+1

InChi Info:

AuxInfo=1/1/N:1,2,12,13,11,19,20,6,3,5,15,17,18,14,10,7,16,9,4,8/E:(6,7)/rA:20cCCCN+CCCONCCCCCCClCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;s4;s17;s18;s18s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₄ClN₂O+
All Atoms:	44
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	-18.6533
Area:	537.182
Solvation:	-32.0828
Coulombic:	9.69938

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	295.827
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.1
LogP (Chemaxon):	3.46

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value