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Chemical ID: 4882324

Chemical ID:

4882324

Name [?]:

9-cyano-5,8-dimethyl-N-phenyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene-4-carboxamide

SMILES [?]:

Cc1c(c2ncc(c(n2n1)C)C(=O)Nc3ccccc3)C#N

InChi [?]:

InChI=1/C16H13N5O/c1-10-13(8-17)15-18-9-14(11(2)21(15)20-10)16(22)19-12-6-4-3-5-7-12/h3-7,9H,1-2H3,(H,19,22)

InChi Info:

AuxInfo=1/1/N:1,11,18,17,19,16,20,21,6,2,8,15,3,7,4,12,22,5,14,10,9,13/E:(4,5)(6,7)/rA:22nCCCCNCCCNNCCONCCCCCCCN/rB:s1;s2;d3;s4;d5;s6;d7;s4s8;d2s9;s8;s7;d12;s12;s14;s15;d16;s17;d18;d15s19;s3;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃N₅O
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.44888
Area:	490.37
Solvation:	-2.81038
Coulombic:	-33.9408

Bond Count [?]

All:	24
Single:	15
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	291.308
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.22
LogP (Chemaxon):	1.98

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