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Chemical ID: 3871006
Chemical ID:
3871006
Name [?]:
ethyl 2-[[4-chloro-8-(4-chlorophenyl)-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)Cl
InChi [?]:
InChI=1/C17H15Cl2N3O2/c1-2-24-15(23)9-20-17-16(11-3-5-12(18)6-4-11)21-14-8-7-13(19)10-22(14)17/h3-8,10,20H,2,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,19,23,20,22,15,16,6,13,18,21,14,11,4,9,8,24,17,7,10,12,5,3/E:(3,4)(5,6)/rA:24nCCOCOCNCCNCNCCCCClCCCCCCCl/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: | C17H15Cl2N3O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3558 |
Area: | 573.202 |
Solvation: | -2.97427 |
Coulombic: | -43.8543 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 364.225 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.37 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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