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Chemical ID: 5183244

Chemical ID:

5183244

Name [?]:

2-[[3-cyano-2-(3-pyridyl)-5-azabicyclo[4.3.0]nona-2,4,10-trien-4-yl]sulfanyl]acetic acid

SMILES [?]:

c1cc(cnc1)c2c3c(nc(c2C#N)SCC(=O)O)CCC3

InChi [?]:

InChI=1/C16H13N3O2S/c17-7-12-15(10-3-2-6-18-8-10)11-4-1-5-13(11)19-16(12)22-9-14(20)21/h2-3,6,8H,1,4-5,9H2,(H,20,21)

InChi Info:

AuxInfo=1/1/N:21,1,2,22,20,6,13,4,16,3,8,12,9,17,7,11,14,5,10,18,19,15/E:(20,21)/rA:22nCCCCNCCCCNCCCNSCCOOCCC/rB:s1;d2;s3;d4;d1s5;s3;s7;d8;s9;d10;d7s11;s12;t13;s11;s15;s16;d17;s17;s9;s20;s8s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃N₃O₂S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.09069
Area:	501.474
Solvation:	-3.44617
Coulombic:	-38.8586

Bond Count [?]

All:	24
Single:	16
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	311.359
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.48
LogP (Chemaxon):	0.94

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