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Chemical ID: 3885213

Chemical ID:

3885213

Name [?]:

(8-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl)-(1-piperidyl)methanone

SMILES [?]:

Cc1c(n2ccccc2n1)C(=O)N3CCCCC3

InChi [?]:

InChI=1/C14H17N3O/c1-11-13(14(18)16-8-4-2-5-9-16)17-10-6-3-7-12(17)15-11/h3,6-7,10H,2,4-5,8-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,7,15,17,6,8,14,18,5,2,9,3,11,10,13,4,12/E:(4,5)(8,9)/rA:18nCCCNCCCCCNCONCCCCC/rB:s1;d2;s3;s4;d5;s6;d7;s4s8;s2d9;s3;d11;s11;s13;s14;s15;s16;s13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₇N₃O
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.3224
Area:	410.626
Solvation:	-1.94325
Coulombic:	-29.4246

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	243.304
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	1.65
LogP (Chemaxon):	1.14

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