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Chemical ID: 3871004
Chemical ID:
3871004
Name [?]:
ethyl 2-[(4-chloro-8-phenyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl)amino]acetate
SMILES [?]:
CCOC(=O)CNc1c(nc2n1cc(cc2)Cl)c3ccccc3
InChi [?]:
InChI=1/C17H16ClN3O2/c1-2-23-15(22)10-19-17-16(12-6-4-3-5-7-12)20-14-9-8-13(18)11-21(14)17/h3-9,11,19H,2,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,21,20,22,19,23,15,16,6,13,18,14,11,4,9,8,17,7,10,12,5,3/E:(4,5)(6,7)/rA:23nCCOCOCNCCNCNCCCCClCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;d13;s14;s11d15;s14;s9;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16ClN3O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4033 |
Area: | 535.9 |
Solvation: | -2.99417 |
Coulombic: | -43.7957 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 329.781 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.75 |
LogP (Chemaxon): | 3.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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