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Chemical ID: 5619135
Chemical ID:
5619135
Name [?]:
N-[1-(1-adamantyl)ethyl]-4-oxo-3-propyl-phthalazine-1-carboxamide
SMILES [?]:
CCCn1c(=O)c2ccccc2c(n1)C(=O)NC(C)C34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C24H31N3O2/c1-3-8-27-23(29)20-7-5-4-6-19(20)21(26-27)22(28)25-15(2)24-12-16-9-17(13-24)11-18(10-16)14-24/h4-7,15-18H,3,8-14H2,1-2H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,19,2,10,9,11,8,3,23,26,28,25,21,29,18,24,22,27,12,7,13,15,5,20,17,14,4,16,6/E:(9,10,11)(12,13,14)(16,17,18)/rA:29cCCCNCOCCCCCCCNCONCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;s4d13;s13;d15;s15;s17;s18;s18;s20;s21;s22;s23;s20s24;s24;s26;s22s27;s20s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H31N3O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2183 |
Area: | 595.399 |
Solvation: | -1.66665 |
Coulombic: | -42.0726 |
Bond Count [?]
All: | 33 |
Single: | 27 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 393.522 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.11 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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