Chemical ID: 4404076

CC1=C(C(n2c(nnn2)N1)c3ccccc3Cl)C(=O)OCc4ccccc4
Chemical ID:
4404076
Name [?]:
benzyl 2-(2-chlorophenyl)-4-methyl-1,5,7,8,9-pentazabicyclo[4.3.0]nona-3,6,8-triene-3-carboxylate
SMILES [?]:
CC1=C(C(n2c(nnn2)N1)c3ccccc3Cl)C(=O)OCc4ccccc4
InChi [?]:
InChI=1/C19H16ClN5O2/c1-12-16(18(26)27-11-13-7-3-2-4-8-13)17(14-9-5-6-10-15(14)20)25-19(21-12)22-23-24-25/h2-10,17H,11H2,1H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,25,24,26,13,14,23,27,12,15,21,2,22,11,16,3,4,18,6,17,10,7,8,9,5,19,20/E:(3,4)(7,8)/rA:27cCCCCNCNNNNCCCCCCClCOOCCCCCCC/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s2s6;s4;s11;d12;s13;d14;d11s15;s16;s3;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H16ClN5O2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:11.1077
Area:526.851
Solvation:-2.06354
Coulombic:-40.6357
Bond Count [?]
All:30
Single:20
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:381.816
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.43
LogP (Chemaxon):3.06

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