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Chemical ID: 7401893

Chemical ID:

7401893

Name [?]:

7-(3-phenylpropyl)-2-(3-pyridyl)-6-thia-1,3,4,8-tetrazabicyclo[3.3.0]octa-2,4,7-triene

SMILES [?]:

c1ccc(cc1)CCCc2nn3c(nnc3s2)c4cccnc4

InChi [?]:

InChI=1/C17H15N5S/c1-2-6-13(7-3-1)8-4-10-15-21-22-16(19-20-17(22)23-15)14-9-5-11-18-12-14/h1-3,5-7,9,11-12H,4,8,10H2

InChi Info:

AuxInfo=1/0/N:1,2,6,8,20,3,5,7,19,9,21,23,4,18,10,13,16,22,14,15,11,12,17/E:(2,3)(6,7)/rA:23nCCCCCCCCCCNNCNNCSCCCCNC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;s12;d13;s14;s12d15;s10s16;s13;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅N₅S
All Atoms:	38
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5982
Area:	540.168
Solvation:	-1.90595
Coulombic:	-18.5048

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	321.401
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	4.37
LogP (Chemaxon):	3.15

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