ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5345114

Chemical ID:

5345114

Name [?]:

3-(8-chloro-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl)-1-(1-piperidyl)prop-2-en-1-one

SMILES [?]:

c1ccn2c(c1)nc(c2C=CC(=O)N3CCCCC3)Cl

InChi [?]:

InChI=1/C15H16ClN3O/c16-15-12(19-11-5-2-6-13(19)17-15)7-8-14(20)18-9-3-1-4-10-18/h2,5-8,11H,1,3-4,9-10H2

InChi Info:

AuxInfo=1/0/N:17,1,16,18,2,6,10,11,15,19,3,9,5,12,8,20,7,14,4,13/E:(3,4)(9,10)/rA:20nCCCNCCNCCCCCONCCCCCCl/rB:s1;d2;s3;s4;d1s5;d5;s7;s4d8;s9;w10;s11;d12;s12;s14;s15;s16;s17;s14s18;s8;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₆ClN₃O
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.80492
Area:	458.839
Solvation:	-2.66606
Coulombic:	-28.6209

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	289.76
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.32
LogP (Chemaxon):	2.45

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