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Chemical ID: 4955316
Chemical ID:
4955316
Name [?]:
3-dibutylamino-1-(1,2,3,4-tetrahydrophenanthren-9-yl)propan-1-ol
SMILES [?]:
CCCCN(CCCC)CCC(c1cc2c(c3c1cccc3)CCCC2)O
InChi [?]:
InChI=1/C25H37NO/c1-3-5-16-26(17-6-4-2)18-15-25(27)24-19-20-11-7-8-12-21(20)22-13-9-10-14-23(22)24/h9-10,13-14,19,25,27H,3-8,11-12,15-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,2,8,3,7,25,24,21,20,26,23,22,19,11,4,6,10,14,15,16,17,18,13,12,5,27/E:(1,2)(3,4)(5,6)(16,17)/rA:27cCCCCNCCCCCCCCCCCCCCCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;d19;s20;s17d21;s16;s23;s24;s15s25;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H37NO |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.6806 |
Area: | 639.764 |
Solvation: | -2.31346 |
Coulombic: | -25.9847 |
Bond Count [?]
All: | 29 |
Single: | 24 |
Double: | 5 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 367.567 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.95 |
LogP (Chemaxon): | 6.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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