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Chemical ID: 3968357

Chemical ID:

3968357

Name [?]:

10-chloro-4-methyl-6-phenyl-4-azabicyclo[5.4.0]undeca-8,10,12-trien-9-ol

SMILES [?]:

CN1CCc2cc(c(cc2C(C1)c3ccccc3)O)Cl

InChi [?]:

InChI=1/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,14,18,4,3,6,9,12,13,5,10,11,7,8,20,2,19/E:(3,4)(5,6)/rA:20cCNCCCCCCCCCCCCCCCCOCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s2s11;s11;s13;d14;s15;d16;d13s17;s8;s7;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₈ClNO
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	2

ZAP Information [?]

Total:	9.21569
Area:	460.863
Solvation:	-2.30589
Coulombic:	-23.8597

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	287.784
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.48
LogP (Chemaxon):	3.84

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