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Chemical ID: 6411734

Chemical ID:

6411734

Name [?]:

(3,4-dimethylcyclohexyl) 4-benzothiazol-2-ylamino-4-oxo-butanoate

SMILES [?]:

CC1CCC(CC1C)OC(=O)CCC(=O)Nc2nc3ccccc3s2

InChi [?]:

InChI=1/C19H24N2O3S/c1-12-7-8-14(11-13(12)2)24-18(23)10-9-17(22)21-19-20-15-5-3-4-6-16(15)25-19/h3-6,12-14H,7-11H2,1-2H3,(H,20,21,22)

InChi Info:

AuxInfo=1/1/N:1,8,21,22,20,23,3,4,13,12,6,2,7,5,19,24,14,10,17,18,16,15,11,9,25/rA:25cCCCCCCCCOCOCCCONCNCCCCCCS/rB:s1;s2;s3;s4;s5;s2s6;s7;s5;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;s19;d20;s21;d22;d19s23;s17s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₄N₂O₃S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	3

ZAP Information [?]

Total:	11.3758
Area:	587.426
Solvation:	-3.30989
Coulombic:	-44.7643

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	360.472
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.72
LogP (Chemaxon):	4.48

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value