ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7658761

Chemical ID:

7658761

Name [?]:

None

SMILES [?]:

c1ccc2c(c1)CC(c3cc(ccc3S2)Cl)N4CCNCC4

InChi [?]:

InChI=1/C18H19ClN2S/c19-14-5-6-18-15(12-14)16(21-9-7-20-8-10-21)11-13-3-1-2-4-17(13)22-18/h1-6,12,16,20H,7-11H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,12,13,19,21,18,22,7,10,5,11,9,8,4,14,16,20,17,15/E:(7,8)(9,10)/rA:22cCCCCCCCCCCCCCCSClNCCNCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s4s14;s11;s8;s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉ClN₂S
All Atoms:	41
Heavy Atoms:	22
Chiral Atoms:	None

ZAP Information [?]

Total:	11.0251
Area:	498.509
Solvation:	-1.43761
Coulombic:	-17.2801

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	1
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.94
LogP (Chemaxon):	None

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value