ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5186390

Chemical ID:

5186390

Name [?]:

3-[(4-chlorophenyl)carbamoylamino]propyl-trimethyl-ammonium

SMILES [?]:

C[N+](C)(C)CCCNC(=O)Nc1ccc(cc1)Cl

InChi [?]:

InChI=1/C13H20ClN3O/c1-17(2,3)10-4-9-15-13(18)16-12-7-5-11(14)6-8-12/h5-8H,4,9-10H2,1-3H3,(H-,15,16,18)/p+1

InChi Info:

AuxInfo=1/5/N:1,3,4,6,14,16,13,17,7,5,15,12,9,18,8,11,2,10/E:(1,2,3)(5,6)(7,8)/CRV:17+1,18-1/rA:18nCN+CCCCCNCONCCCCCCCl/rB:s1;s2;s2;s2;s5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₁ClN₃O+
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	-19.2454
Area:	488.952
Solvation:	-31.4692
Coulombic:	-9.26431

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	270.778
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	0.48
LogP (Chemaxon):	-2.68

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