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Chemical ID: 7106802
Chemical ID:
7106802
Name [?]:
N-[(3-chloro-4,5-dimethoxy-phenyl)methyl]cyclopropanamine
SMILES [?]:
COc1cc(cc(c1OC)Cl)CNC2CC2
InChi [?]:
InChI=1/C12H16ClNO2/c1-15-11-6-8(7-14-9-3-4-9)5-10(13)12(11)16-2/h5-6,9,14H,3-4,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,15,16,6,4,12,5,14,7,3,8,11,13,2,9/E:(3,4)/rA:16nCOCCCCCCOCClCNCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s5;s12;s13;s14;s14s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16ClNO2 |
All Atoms: | 32 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.06853 |
Area: | 435.507 |
Solvation: | -3.81915 |
Coulombic: | -24.1563 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 241.714 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.26 |
LogP (Chemaxon): | 1.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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