ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5771489

Chemical ID:

5771489

Name [?]:

None

SMILES [?]:

CCCn1c2ccccc2c3c1nc(nn3)SCC(=O)N4CCOCC4

InChi [?]:

InChI=1/C18H21N5O2S/c1-2-7-23-14-6-4-3-5-13(14)16-17(23)19-18(21-20-16)26-12-15(24)22-8-10-25-11-9-22/h3-6H,2,7-12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,8,7,9,6,3,22,26,23,25,18,10,5,19,11,12,14,13,16,15,21,4,20,24,17/E:(8,9)(10,11)/rA:26nCCCNCCCCCCCCNCNNSCCONCCOCC/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:	C₁₈H₂₁N₅O₂S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	10.616
Area:	585.11
Solvation:	-4.0117
Coulombic:	-42.695

Bond Count [?]

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

Chemical Properties

Molecular Weight:	371.458
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.28
LogP (Chemaxon):	2.11

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