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Chemical ID: 3918334
Chemical ID:
3918334
Name [?]:
N-isopropyl-8-phenyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
CC(C)Nc1c(nc2n1cccc2)c3ccccc3
InChi [?]:
InChI=1/C16H17N3/c1-12(2)17-16-15(13-8-4-3-5-9-13)18-14-10-6-7-11-19(14)16/h3-12,17H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,17,16,18,12,11,15,19,13,10,2,14,8,6,5,4,7,9/E:(1,2)(4,5)(8,9)/rA:19nCCCNCCNCNCCCCCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;s5s8;s9;d10;s11;s8d12;s6;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17N3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.2296 |
Area: | 436.379 |
Solvation: | -1.67987 |
Coulombic: | -25.8158 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 251.326 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.96 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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