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Chemical ID: 6701993

Chemical ID:

6701993

Name [?]:

2-(4-hydroxyphenyl)-4-methylene-1,5,7,8,9-pentazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide

SMILES [?]:

C=C1C(C(n2c(nnn2)N1)c3ccc(cc3)O)C(=O)N

InChi [?]:

InChI=1/C12H12N6O2/c1-6-9(11(13)20)10(7-2-4-8(19)5-3-7)18-12(14-6)15-16-17-18/h2-5,9-10,19H,1H2,(H2,13,20)(H,14,15,17)

InChi Info:

AuxInfo=1/1/N:1,12,16,13,15,2,11,14,3,4,18,6,20,10,7,8,9,5,17,19/E:(2,3)(4,5)/rA:20cCCCCNCNNNNCCCCCCOCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s2s6;s4;s11;d12;s13;d14;d11s15;s14;s3;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₆O₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	2

ZAP Information [?]

Total:	7.47222
Area:	427.765
Solvation:	-3.22189
Coulombic:	-59.25

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	272.263
H-Bond Donors:	4
H-Bond Acceptors:	4
XLogP:	-0.32
LogP (Chemaxon):	-0.21

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