Chemical ID: 3871007

CCOC(=O)CNc1c(nc2n1cc(cc2)Cl)c3ccc(cc3)O
Chemical ID:
3871007
Name [?]:
ethyl 2-[[4-chloro-8-(4-hydroxyphenyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]amino]acetate
SMILES [?]:
CCOC(=O)CNc1c(nc2n1cc(cc2)Cl)c3ccc(cc3)O
InChi [?]:
InChI=1/C17H16ClN3O3/c1-2-24-15(23)9-19-17-16(11-3-6-13(22)7-4-11)20-14-8-5-12(18)10-21(14)17/h3-8,10,19,22H,2,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,19,23,15,20,22,16,6,13,18,14,21,11,4,9,8,17,7,10,12,24,5,3/E:(3,4)(6,7)/rA:24nCCOCOCNCCNCNCCCCClCCCCCCO/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;d13;s14;s11d15;s14;s9;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H16ClN3O3
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.96401
Area:553.064
Solvation:-3.86258
Coulombic:-58.7236
Bond Count [?]
All:26
Single:18
Double:8
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:345.78
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:3.34
LogP (Chemaxon):3.09

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