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Chemical ID: 4699360
Chemical ID:
4699360
Name [?]:
None
SMILES [?]:
CCc1ccc(cc1)N2CCc3c2c4cccc(c4nc3C)OC
InChi [?]:
InChI=1/C21H22N2O/c1-4-15-8-10-16(11-9-15)23-13-12-17-14(2)22-20-18(21(17)23)6-5-7-19(20)24-3/h5-11H,4,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,24,2,16,15,17,4,8,5,7,11,10,21,3,6,12,14,18,19,13,20,9,23/E:(8,9)(10,11)/rA:24nCCCCCCCCNCCCCCCCCCCNCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s9s12;d13;s14;d15;s16;d17;s14s18;d19;d12s20;s21;s18;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.52415 |
Area: | 515.716 |
Solvation: | -3.36874 |
Coulombic: | -19.7536 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 318.412 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.0 |
LogP (Chemaxon): | 4.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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