ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5582191

Chemical ID:

5582191

Name [?]:

N-[(4-chlorophenyl)methyleneaminocarbamoylmethyl]benzamide

SMILES [?]:

c1ccc(cc1)C(=O)NCC(=O)NN=Cc2ccc(cc2)Cl

InChi [?]:

InChI=1/C16H14ClN3O2/c17-14-8-6-12(7-9-14)10-19-20-15(21)11-18-16(22)13-4-2-1-3-5-13/h1-10H,11H2,(H,18,22)(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,17,21,18,20,15,10,16,4,19,11,7,22,9,14,13,12,8/E:(2,3)(4,5)(6,7)(8,9)/rA:22nCCCCCCCONCCONNCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄ClN₃O₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.61209
Area:	539.274
Solvation:	-3.86976
Coulombic:	-42.3342

Bond Count [?]

All:	23
Single:	14
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	315.754
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.79
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