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Chemical ID: 4757940

Chemical ID:

4757940

Name [?]:

9-(4-chlorophenyl)-3-phenyl-5-thia-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,6,8-triene

SMILES [?]:

c1ccc(cc1)C2=Nn3c(nnc3SC2)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C16H11ClN4S/c17-13-8-6-12(7-9-13)15-18-19-16-21(15)20-14(10-22-16)11-4-2-1-3-5-11/h1-9H,10H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,17,21,18,20,15,4,16,19,7,10,13,22,11,12,8,9,14/E:(2,3)(4,5)(6,7)(8,9)/rA:22nCCCCCCCNNCNNCSCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s11;s9d12;s13;s7s14;s10;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₁ClN₄S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	11.012
Area:	501.961
Solvation:	-1.53708
Coulombic:	-15.0741

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	326.804
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	5.64
LogP (Chemaxon):	3.84

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value