ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7493481

c1ccc(cc1)CCOC(=O)CCC(=O)NNC(=O)CCC(=O)Nc2ccccc2Cl

Chemical ID:

7493481

Name [?]:

phenethyl 4-[N'-[3-[(2-chlorophenyl)carbamoyl]propanoyl]hydrazino]-4-oxo-butanoate

SMILES [?]:

c1ccc(cc1)CCOC(=O)CCC(=O)NNC(=O)CCC(=O)Nc2ccccc2Cl

InChi [?]:

InChI=1/C22H24ClN3O5/c23-17-8-4-5-9-18(17)24-19(27)10-11-20(28)25-26-21(29)12-13-22(30)31-15-14-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,24,27)(H,25,28)(H,26,29)

InChi Info:

AuxInfo=1/1/N:1,2,6,28,27,3,5,29,26,21,20,13,12,7,8,4,30,25,22,18,14,10,31,24,17,16,23,19,15,11,9/E:(2,3)(6,7)/rA:31nCCCCCCCCOCOCCCONNCOCCCONCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;s17;d18;s18;s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄ClN₃O₅
All Atoms:	55
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5026
Area:	742.688
Solvation:	-5.06457
Coulombic:	-73.1354

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	445.896
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	2.5
LogP (Chemaxon):	1.64

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