Chemical ID: 3967357

c1ccc2c(c1)C3=NCCN3C2(c4ccc(cc4)Cl)O
Chemical ID:
3967357
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)C3=NCCN3C2(c4ccc(cc4)Cl)O
InChi [?]:
InChI=1/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,14,18,15,17,9,10,13,16,5,4,7,12,19,8,11,20/E:(5,6)(7,8)/rA:20cCCCCCCCNCCNCCCCCCCClO/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s9;s7s10;s4s11;s12;s13;d14;s15;d16;d13s17;s16;s12;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H13ClN2O
All Atoms:20
Heavy Atoms:20
Chiral Atoms:1
ZAP Information [?]
Total:8.43567
Area:453.79
Solvation:-2.90907
Coulombic:-32.7649
Bond Count [?]
All:23
Single:16
Double:7
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:284.74
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.65
LogP (Chemaxon):4.38

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