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Chemical ID: 4515148

Chemical ID:

4515148

Name [?]:

9-amino-4-chloro-8-(4-fluorophenyl)-7-oxa-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-3-carbonitrile

SMILES [?]:

c1cc(ccc1c2c(c3cc(c(nc3o2)Cl)C#N)N)F

InChi [?]:

InChI=1/C14H7ClFN3O/c15-13-8(6-17)5-10-11(18)12(20-14(10)19-13)7-1-3-9(16)4-2-7/h1-5H,18H2

InChi Info:

AuxInfo=1/0/N:1,5,2,4,10,17,6,11,3,9,8,7,12,14,16,20,18,19,13,15/E:(1,2)(3,4)/rA:20nCCCCCCCCCCCCNCOClCNNF/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;d10;s11;d12;d9s13;s7s14;s12;s11;t17;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₇ClFN₃O
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.20318
Area:	459.076
Solvation:	-3.27373
Coulombic:	-38.2507

Bond Count [?]

All:	22
Single:	14
Double:	7
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	287.676
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.6
LogP (Chemaxon):	3.25

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