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Chemical ID: 3873759
Chemical ID:
3873759
Name [?]:
2-(3-bromo-9-cyclopentylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenol
SMILES [?]:
c1ccc(c(c1)c2c(n3cc(ccc3n2)Br)NC4CCCC4)O
InChi [?]:
InChI=1/C18H18BrN3O/c19-12-9-10-16-21-17(14-7-3-4-8-15(14)23)18(22(16)11-12)20-13-5-1-2-6-13/h3-4,7-11,13,20,23H,1-2,5-6H2
InChi Info:
AuxInfo=1/0/N:20,21,1,2,19,22,6,3,12,13,10,11,18,5,4,14,7,8,16,17,15,9,23/E:(1,2)(5,6)/rA:23nCCCCCCCCNCCCCCNBrNCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s9;d10;s11;d12;s9s13;s7d14;s11;s8;s17;s18;s19;s20;s18s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18BrN3O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0179 |
Area: | 497.29 |
Solvation: | -2.41436 |
Coulombic: | -41.1574 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 372.259 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.65 |
LogP (Chemaxon): | 4.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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