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Chemical ID: 5667669
Chemical ID:
5667669
Name [?]:
None
SMILES [?]:
CC(C)Oc1ccc(cc1OC)C2c3c(c4ccccc4[nH]3)CC[NH2+]2
InChi [?]:
InChI=1/C21H24N2O2/c1-13(2)25-18-9-8-14(12-19(18)24-3)20-21-16(10-11-22-20)15-6-4-5-7-17(15)23-21/h4-9,12-13,20,22-23H,10-11H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,12,18,19,17,20,7,6,23,24,9,2,8,16,15,21,5,10,13,14,25,22,11,4/E:(1,2)/rA:25cCCCOCCCCCCOCCCCCCCCCCNCCN+/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;d14;s15;s16;d17;s18;d19;d16s20;s14s21;s15;s23;s13s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N2O2+ |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -25.5604 |
Area: | 541.595 |
Solvation: | -39.1002 |
Coulombic: | 12.5982 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 337.435 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.48 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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