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Chemical ID: 7436763

Chemical ID:

7436763

Name [?]:

2-amino-8-(4-methoxyphenyl)-3,5,7-triazabicyclo[4.3.0]nona-2,4,8,10-tetraene-9-carbonitrile

SMILES [?]:

COc1ccc(cc1)c2c(c3c(ncnc3[nH]2)N)C#N

InChi [?]:

InChI=1/C14H11N5O/c1-20-9-4-2-8(3-5-9)12-10(6-15)11-13(16)17-7-18-14(11)19-12/h2-5,7H,1H3,(H3,16,17,18,19)

InChi Info:

AuxInfo=1/1/N:1,5,7,4,8,19,14,6,3,10,11,9,12,16,20,18,13,15,17,2/E:(2,3)(4,5)/rA:20nCOCCCCCCCCCCNCNCNNCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;d12;s13;d14;d11s15;s9s16;s12;s10;t19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁N₅O
All Atoms:	31
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	7.83627
Area:	445.059
Solvation:	-3.29021
Coulombic:	-48.4782

Bond Count [?]

All:	22
Single:	14
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	265.27
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.03
LogP (Chemaxon):	1.56

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