Chemical ID: 7027679

CCCOC1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3)Cl
Chemical ID:
7027679
Name [?]:
9-chloro-6-phenyl-4-propoxy-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one
SMILES [?]:
CCCOC1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3)Cl
InChi [?]:
InChI=1/C18H17ClN2O2/c1-2-10-23-18-17(22)20-15-9-8-13(19)11-14(15)16(21-18)12-6-4-3-5-7-12/h3-9,11,18H,2,10H2,1H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,20,19,21,18,22,11,10,3,13,17,12,14,9,15,6,5,23,8,16,7,4/E:(4,5)(6,7)/rA:23cCCCOCCONCCCCCCCNCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s14;s5d15;s15;s17;d18;s19;d20;d17s21;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17ClN2O2
All Atoms:40
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:9.47523
Area:529.858
Solvation:-3.77122
Coulombic:-39.2215
Bond Count [?]
All:25
Single:17
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:328.793
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.72
LogP (Chemaxon):4.37

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue