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Chemical ID: 3990140

Chemical ID:

3990140

Name [?]:

5-amino-2-(4-chlorobenzoyl)amino-5-oxo-pentanoic acid

SMILES [?]:

c1cc(ccc1C(=O)NC(CCC(=O)N)C(=O)O)Cl

InChi [?]:

InChI=1/C12H13ClN2O4/c13-8-3-1-7(2-4-8)11(17)15-9(12(18)19)5-6-10(14)16/h1-4,9H,5-6H2,(H2,14,16)(H,15,17)(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,11,12,6,3,10,13,7,16,19,15,9,14,8,17,18/E:(1,2)(3,4)(18,19)/rA:19cCCCCCCCONCCCCONCOOCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;d13;s13;s10;d16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₃ClN₂O₄
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	8.00393
Area:	489.991
Solvation:	-4.24584
Coulombic:	-72.8412

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	284.695
H-Bond Donors:	4
H-Bond Acceptors:	6
XLogP:	0.7
LogP (Chemaxon):	0.31

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value