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Chemical ID: 7088325

Chemical ID:

7088325

Name [?]:

3-chloro-8-phenyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene-9-carbaldehyde

SMILES [?]:

c1ccc(cc1)c2c(n3cc(ccc3n2)Cl)C=O

InChi [?]:

InChI=1/C14H9ClN2O/c15-11-6-7-13-16-14(10-4-2-1-3-5-10)12(9-18)17(13)8-11/h1-9H

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,12,13,10,17,4,11,8,14,7,16,15,9,18/E:(2,3)(4,5)/rA:18nCCCCCCCCNCCCCCNClCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s11;d12;s9s13;s7d14;s11;s8;d17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₉ClN₂O
All Atoms:	27
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.96035
Area:	422.858
Solvation:	-2.61109
Coulombic:	-20.8427

Bond Count [?]

All:	20
Single:	12
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	256.687
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.19
LogP (Chemaxon):	3.38

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