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Chemical ID: 6545083
Chemical ID:
6545083
Name [?]:
2-[7-(4-phenylpiperazin-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
SMILES [?]:
c1ccc(cc1)N2CCN(CC2)C3=CC4=CC(=C(C#N)C#N)CCC4CC3
InChi [?]:
InChI=1/C23H24N4/c24-16-21(17-25)19-7-6-18-8-9-23(15-20(18)14-19)27-12-10-26(11-13-27)22-4-2-1-3-5-22/h1-5,14-15,18H,6-13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,24,23,26,27,8,12,9,11,16,14,19,21,25,17,15,18,4,13,20,22,7,10/E:(2,3)(4,5)(10,11)(12,13)(16,17)(24,25)/rA:27cCCCCCCNCCNCCCCCCCCCNCNCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;d13;s14;d15;s16;d17;s18;t19;s18;t21;s17;s23;s15s24;s25;s13s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9267 |
Area: | 591.606 |
Solvation: | -2.86344 |
Coulombic: | -20.4353 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 356.464 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.2 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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