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Chemical ID: 3865181
Chemical ID:
3865181
Name [?]:
N-cyclopentyl-8-phenyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
c1ccc(cc1)c2c(n3ccccc3n2)NC4CCCC4
InChi [?]:
InChI=1/C18H19N3/c1-2-8-14(9-3-1)17-18(19-15-10-4-5-11-15)21-13-7-6-12-16(21)20-17/h1-3,6-9,12-13,15,19H,4-5,10-11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,19,20,12,11,3,5,18,21,13,10,4,17,14,7,8,16,15,9/E:(2,3)(4,5)(8,9)(10,11)/rA:21nCCCCCCCCNCCCCCNNCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s11;d12;s9s13;s7d14;s8;s16;s17;s18;s19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0173 |
Area: | 462.358 |
Solvation: | -1.54161 |
Coulombic: | -26.3251 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 277.364 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.34 |
LogP (Chemaxon): | 4.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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