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Chemical ID: 6703064

Chemical ID:

6703064

Name [?]:

N-[4-(5-methyl-1-aza-7-azoniabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl]acetamide

SMILES [?]:

Cc1cccn2c1[nH+]c(c2)c3ccc(cc3)NC(=O)C

InChi [?]:

InChI=1/C16H15N3O/c1-11-4-3-9-19-10-15(18-16(11)19)13-5-7-14(8-6-13)17-12(2)20/h3-10H,1-2H3,(H,17,20)/p+1

InChi Info:

AuxInfo=1/1/N:1,20,4,3,12,16,13,15,5,10,2,18,11,14,9,7,17,8,6,19/E:(5,6)(7,8)/rA:20nCCCCCNCN+CCCCCCCCNCOC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s9;s11;d12;s13;d14;d11s15;s14;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆N₃O+
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	-19.1208
Area:	460.887
Solvation:	-30.6429
Coulombic:	-22.4937

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	266.318
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.49
LogP (Chemaxon):	3.22

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