ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4294237

c1ccc(cc1)C(C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3Cl)O

Chemical ID:

4294237

Name [?]:

[4-[(2-hydroxy-2-phenyl-acetyl)aminoiminomethyl]phenyl] 2-chlorobenzoate

SMILES [?]:

c1ccc(cc1)C(C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3Cl)O

InChi [?]:

InChI=1/C22H17ClN2O4/c23-19-9-5-4-8-18(19)22(28)29-17-12-10-15(11-13-17)14-24-25-21(27)20(26)16-6-2-1-3-7-16/h1-14,20,26H,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,2,6,24,25,3,5,23,26,14,18,15,17,12,13,4,16,22,27,7,8,20,28,11,10,29,9,21,19/E:(2,3)(6,7)(10,11)(12,13)/rA:29cCCCCCCCCONNCCCCCCCOCOCCCCCCClO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇ClN₂O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	10.4972
Area:	630.695
Solvation:	-5.27016
Coulombic:	-58.2134

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	408.834
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.94
LogP (Chemaxon):	4.68

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