ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7658377

CC(C)c1ccc2c(c1)C(Cc3cc(ccc3S2)I)N4CCN(CC4)CCO

Chemical ID:

7658377

Name [?]:

None

SMILES [?]:

CC(C)c1ccc2c(c1)C(Cc3cc(ccc3S2)I)N4CCN(CC4)CCO

InChi [?]:

InChI=1/C23H29IN2OS/c1-16(2)17-3-5-23-20(14-17)21(26-9-7-25(8-10-26)11-12-27)15-18-13-19(24)4-6-22(18)28-23/h3-6,13-14,16,21,27H,7-12,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,5,15,6,16,22,24,21,25,26,27,13,9,11,2,4,12,14,8,10,17,7,19,23,20,28,18/E:(1,2)(7,8)(9,10)/rA:28cCCCCCCCCCCCCCCCCCSINCCNCCCCO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s8;s10;s11;s12;d13;s14;d15;d12s16;s7s17;s14;s10;s20;s21;s22;s23;s20s24;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₉IN₂OS
All Atoms:	57
Heavy Atoms:	28
Chiral Atoms:	None

ZAP Information [?]

Total:	12.7058
Area:	639.672
Solvation:	-3.28597
Coulombic:	-29.2593

Bond Count [?]

All:	31
Single:	25
Double:	6
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.32
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