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Chemical ID: 7416160

Chemical ID:

7416160

Name [?]:

9-phenyl-2-(2-thienyl)-5,7,8-triazabicyclo[4.3.0]nona-8,10-dien-4-one

SMILES [?]:

c1ccc(cc1)c2c3c([nH]n2)NC(=O)CC3c4cccs4

InChi [?]:

InChI=1/C16H13N3OS/c20-13-9-11(12-7-4-8-21-12)14-15(18-19-16(14)17-13)10-5-2-1-3-6-10/h1-8,11H,9H2,(H2,17,18,19,20)

InChi Info:

AuxInfo=1/1/N:1,2,6,19,3,5,18,20,15,4,16,17,13,8,7,9,12,11,10,14,21/E:(2,3)(5,6)/rA:21cCCCCCCCCCNNNCOCCCCCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s9;s12;d13;s13;s8s15;s16;d17;s18;d19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃N₃OS
All Atoms:	34
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	7.79289
Area:	427.793
Solvation:	-2.90193
Coulombic:	-30.9821

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	295.36
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.54
LogP (Chemaxon):	2.81

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