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Chemical ID: 4911919

Chemical ID:

4911919

Name [?]:

2-(7-methyl-8-phenyl-2,3,4,5,6-pentazabicyclo[3.3.0]octa-2,6,8-trien-4-yl)ethanol

SMILES [?]:

Cc1c(c2nnn(n2n1)CCO)c3ccccc3

InChi [?]:

InChI=1/C12H13N5O/c1-9-11(10-5-3-2-4-6-10)12-13-15-16(7-8-18)17(12)14-9/h2-6,18H,7-8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,14,18,10,11,2,13,3,4,5,9,6,7,8,12/E:(3,4)(5,6)/rA:18nCCCCNNNNNCCOCCCCCC/rB:s1;s2;d3;s4;d5;s6;s4s7;d2s8;s7;s10;s11;s3;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₃N₅O
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.2295
Area:	434.784
Solvation:	-2.6401
Coulombic:	-23.9685

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	243.265
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	1.27
LogP (Chemaxon):	1.71

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