ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7663708

c1ccc(c(c1)C2CC(=O)N(C3=C2C(=O)CCC3)c4c(c5c(s4)CCCCCC5)C#N)Cl

Chemical ID:

7663708

Name [?]:

None

SMILES [?]:

c1ccc(c(c1)C2CC(=O)N(C3=C2C(=O)CCC3)c4c(c5c(s4)CCCCCC5)C#N)Cl

InChi [?]:

InChI=1/C26H25ClN2O2S/c27-20-10-6-5-8-16(20)18-14-24(31)29(21-11-7-12-22(30)25(18)21)26-19(15-28)17-9-3-1-2-4-13-23(17)32-26/h5-6,8,10,18H,1-4,7,9,11-14H2

InChi Info:

AuxInfo=1/0/N:27,26,28,25,1,2,17,6,29,3,18,16,24,8,30,5,21,7,20,4,12,14,22,9,13,19,32,31,11,15,10,23/rA:32cCCCCCCCCCONCCCOCCCCCCCSCCCCCCCNCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s11;s7d12;s13;d14;s14;s16;s12s17;s11;d19;s20;d21;s19s22;s22;s24;s25;s26;s27;s21s28;s20;t30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅ClN₂O₂S
All Atoms:	57
Heavy Atoms:	32
Chiral Atoms:	None

ZAP Information [?]

Total:	12.4095
Area:	632.915
Solvation:	-3.41342
Coulombic:	-27.333

Bond Count [?]

All:	36
Single:	27
Double:	8
Rotors:	2
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.8
LogP (Chemaxon):	None

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