ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7088339

Chemical ID:

7088339

Name [?]:

3-[8-(4-chlorophenyl)-4-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]prop-2-enoic acid

SMILES [?]:

Cc1ccc2nc(c(n2c1)C=CC(=O)O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C17H13ClN2O2/c1-11-2-8-15-19-17(12-3-5-13(18)6-4-12)14(20(15)10-11)7-9-16(21)22/h2-10H,1H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,3,17,21,18,20,11,4,12,10,2,16,19,8,5,13,7,22,6,9,14,15/E:(3,4)(5,6)(21,22)/rA:22nCCCCCNCCNCCCCOOCCCCCCCl/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;w11;s12;d13;s13;s7;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃ClN₂O₂
All Atoms:	35
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1385
Area:	504.613
Solvation:	-2.47677
Coulombic:	-40.1415

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	312.75
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.61
LogP (Chemaxon):	3.82

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