ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5806954

Chemical ID:

5806954

Name [?]:

None

SMILES [?]:

CCCn1c2ccccc2c3c1nc(nn3)SCC(=O)N4CCCCC4

InChi [?]:

InChI=1/C19H23N5OS/c1-2-10-24-15-9-5-4-8-14(15)17-18(24)20-19(22-21-17)26-13-16(25)23-11-6-3-7-12-23/h4-5,8-9H,2-3,6-7,10-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,24,8,7,23,25,9,6,3,22,26,18,10,5,19,11,12,14,13,16,15,21,4,20,17/E:(6,7)(11,12)/rA:26nCCCNCCCCCCCCNCNNSCCONCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s19;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₃N₅OS
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1737
Area:	588.967
Solvation:	-2.55048
Coulombic:	-35.4397

Bond Count [?]

All:	29
Single:	22
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	369.485
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.54
LogP (Chemaxon):	3.17

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