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Chemical ID: 3873732
Chemical ID:
3873732
Name [?]:
5-(3-chloro-9-cyclopentylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)-2-methoxy-phenol
SMILES [?]:
COc1ccc(cc1O)c2c(n3cc(ccc3n2)Cl)NC4CCCC4
InChi [?]:
InChI=1/C19H20ClN3O2/c1-25-16-8-6-12(10-15(16)24)18-19(21-14-4-2-3-5-14)23-11-13(20)7-9-17(23)22-18/h6-11,14,21,24H,2-5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,24,22,25,5,15,4,16,7,13,6,14,21,8,3,17,10,11,19,20,18,12,9,2/E:(2,3)(4,5)/rA:25nCOCCCCCCOCCNCCCCCNClNCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;d10;s11;s12;d13;s14;d15;s12s16;s10d17;s14;s11;s20;s21;s22;s23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20ClN3O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.74348 |
Area: | 543.214 |
Solvation: | -3.83688 |
Coulombic: | -48.1905 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 357.834 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.39 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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