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Chemical ID: 6851372

Chemical ID:

6851372

Name [?]:

5-(2-butoxyphenyl)-3-methylene-2,6,7,8,9-pentazabicyclo[4.3.0]nona-7,9-diene-4-carboxamide

SMILES [?]:

CCCCOc1ccccc1C2C(C(=C)Nc3n2nnn3)C(=O)N

InChi [?]:

InChI=1/C16H20N6O2/c1-3-4-9-24-12-8-6-5-7-11(12)14-13(15(17)23)10(2)18-16-19-20-21-22(14)16/h5-8,13-14H,2-4,9H2,1H3,(H2,17,23)(H,18,19,21)

InChi Info:

AuxInfo=1/1/N:1,15,2,3,9,8,10,7,4,14,11,6,13,12,22,17,24,16,21,20,19,18,23,5/rA:24cCCCCOCCCCCCCCCCNCNNNNCON/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;d14;s14;s16;s12s17;s18;d19;d17s20;s13;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₀N₆O₂
All Atoms:	44
Heavy Atoms:	24
Chiral Atoms:	2

ZAP Information [?]

Total:	9.34937
Area:	519.644
Solvation:	-3.64174
Coulombic:	-51.3572

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	328.369
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	1.35
LogP (Chemaxon):	1.03

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value