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Chemical ID: 3967294

CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(c(c1)Cl)Cl

Chemical ID:

3967294

Name [?]:

4-(3,4-dichlorobenzoyl)amino-5-dipentylamino-5-oxo-pentanoate

SMILES [?]:

CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(c(c1)Cl)Cl

InChi [?]:

InChI=1/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)/p-1

InChi Info:

AuxInfo=1/1/N:1,11,2,10,3,9,4,8,24,25,15,16,5,7,28,23,26,27,14,17,21,12,30,29,20,6,18,19,22,13/E:(1,2)(3,4)(5,6)(7,8)(13,14)(27,28)/rA:30cCCCCCNCCCCCCOCCCCOO-NCOCCCCCCClCl/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s6;d12;s12;s14;s15;s16;d17;s17;s14;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₃₁Cl₂N₂O_4-
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	-26.5534
Area:	746.901
Solvation:	-45.2259
Coulombic:	-39.8867

Bond Count [?]

All:	30
Single:	24
Double:	6
Rotors:	16
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	458.398
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.34
LogP (Chemaxon):	4.53

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