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Chemical ID: 3964585
Chemical ID:
3964585
Name [?]:
1-(2-chlorophenyl)-N-methyl-N-sec-butyl-isoquinoline-3-carboxamide
SMILES [?]:
CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl
InChi [?]:
InChI=1/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,4,6,2,13,14,21,22,12,15,20,23,10,3,11,16,19,24,9,17,7,25,18,5,8/rA:25cCCCCNCCOCCCCCCCCCNCCCCCCCl/rB:s1;s2;s3;s3;s5;s5;d7;s7;s9;d10;s11;d12;s13;d14;s11s15;d16;d9s17;s17;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21ClN2O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6315 |
Area: | 534.766 |
Solvation: | -1.73765 |
Coulombic: | -27.8162 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 352.857 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.56 |
LogP (Chemaxon): | 5.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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