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Chemical ID: 3965976

CNC1=Nc2ccc(cc2C(=[N+](C1)[O-])c3ccccc3)Cl

Chemical ID:

3965976

Name [?]:

9-chloro-N-methyl-5-oxido-6-phenyl-2-aza-5-azoniabicyclo[5.4.0]undeca-2,5,8,10,12-pentaen-3-amine

SMILES [?]:

CNC1=Nc2ccc(cc2C(=[N+](C1)[O-])c3ccccc3)Cl

InChi [?]:

InChI=1/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,18,17,19,16,20,7,6,9,13,15,8,10,5,3,11,21,2,4,12,14/E:(3,4)(5,6)/CRV:20.5/rA:21nCNCNCCCCCCCN+CO-CCCCCCCl/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s10;d11;s3s12;s12;s11;s15;d16;s17;d18;d15s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄ClN₃O
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	1.64996
Area:	476.627
Solvation:	-10.2657
Coulombic:	-31.6794

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	299.755
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.87
LogP (Chemaxon):	4.01

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value