ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7027671

Chemical ID:

7027671

Name [?]:

9-chloro-4-methoxy-6-phenyl-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one

SMILES [?]:

COC1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3)Cl

InChi [?]:

InChI=1/C16H13ClN2O2/c1-21-16-15(20)18-13-8-7-11(17)9-12(13)14(19-16)10-5-3-2-4-6-10/h2-9,16H,1H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,18,17,19,16,20,9,8,11,15,10,12,7,13,4,3,21,6,14,5,2/E:(3,4)(5,6)/rA:21cCOCCONCCCCCCCNCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;s3d13;s13;s15;d16;s17;d18;d15s19;s10;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃ClN₂O₂
All Atoms:	34
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	8.00013
Area:	475.987
Solvation:	-3.89954
Coulombic:	-38.5198

Bond Count [?]

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

Chemical Properties

Molecular Weight:	300.739
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.93
LogP (Chemaxon):	3.55

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value