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Chemical ID: 3965200
Chemical ID:
3965200
Name [?]:
3-(1-adamantyl)-1-(aminomethyl)isochroman-5,6-diol
SMILES [?]:
c1cc(c(c2c1C(OC(C2)C34CC5CC(C3)CC(C5)C4)CN)O)O
InChi [?]:
InChI=1/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2
InChi Info:
AuxInfo=1/0/N:1,2,14,17,19,10,16,12,20,21,15,13,18,6,5,3,7,9,4,11,22,24,23,8/E:(3,4,5)(7,8,9)(11,12,13)/rA:24cCCCCCCCOCCCCCCCCCCCCCNOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s5s9;s9;s11;s12;s13;s14;s11s15;s15;s17;s13s18;s11s18;s7;s21;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27NO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.68003 |
Area: | 491.962 |
Solvation: | -4.61901 |
Coulombic: | -53.2168 |
Bond Count [?]
All: | 28 |
Single: | 25 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 329.433 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 4 |
XLogP: | 4.24 |
LogP (Chemaxon): | 2.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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