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Chemical ID: 4825297

Chemical ID:

4825297

Name [?]:

5-amino-8-methyl-7-phenyl-2,4,7-triazabicyclo[4.3.0]nona-1,3,5,8-tetraene-9-carbonitrile

SMILES [?]:

Cc1c(c2c(n1c3ccccc3)c(ncn2)N)C#N

InChi [?]:

InChI=1/C14H11N5/c1-9-11(7-15)12-13(14(16)18-8-17-12)19(9)10-5-3-2-4-6-10/h2-6,8H,1H3,(H2,16,17,18)

InChi Info:

AuxInfo=1/1/N:1,10,9,11,8,12,18,15,2,7,3,4,5,13,19,17,16,14,6/E:(3,4)(5,6)/rA:19nCCCCCNCCCCCCCNCNNCN/rB:s1;d2;s3;s4;s2s5;s6;s7;d8;s9;d10;d7s11;d5;s13;d14;d4s15;s13;s3;t18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁N₅
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.75013
Area:	421.814
Solvation:	-1.79523
Coulombic:	-37.5217

Bond Count [?]

All:	21
Single:	13
Double:	7
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	249.271
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	1.63
LogP (Chemaxon):	2.11

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