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Chemical ID: 3871007
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
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Experimental Annotations
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Descriptor Annotations
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