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Chemical ID: 3873758
Chemical ID:
3873758
Name [?]:
3-bromo-8-(4-chlorophenyl)-N-cyclopentyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
c1cc(ccc1c2c(n3cc(ccc3n2)Br)NC4CCCC4)Cl
InChi [?]:
InChI=1/C18H17BrClN3/c19-13-7-10-16-22-17(12-5-8-14(20)9-6-12)18(23(16)11-13)21-15-3-1-2-4-15/h5-11,15,21H,1-4H2
InChi Info:
AuxInfo=1/0/N:20,21,19,22,1,5,12,2,4,13,10,6,11,3,18,14,7,8,16,23,17,15,9/E:(1,2)(3,4)(5,6)(8,9)/rA:23nCCCCCCCCNCCCCCNBrNCCCCCCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;d10;s11;d12;s9s13;s7d14;s11;s8;s17;s18;s19;s20;s18s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17BrClN3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7816 |
Area: | 524.306 |
Solvation: | -1.32606 |
Coulombic: | -26.4028 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 390.704 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 5.68 |
LogP (Chemaxon): | 5.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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