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Chemical ID: 3965435
Chemical ID:
3965435
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)N=C(c3cc(ccc3O2)Cl)N4CCNCC4
InChi [?]:
InChI=1/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,12,13,19,21,18,22,10,11,9,5,14,4,8,16,20,7,17,15/E:(7,8)(9,10)/rA:22nCCCCCCNCCCCCCCOClNCCNCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s9;d10;s11;d12;d9s13;s4s14;s11;s8;s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16ClN3O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.55249 |
Area: | 478.892 |
Solvation: | -2.41981 |
Coulombic: | -30.3586 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 313.781 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.39 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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