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Chemical ID: 4921577
Chemical ID:
4921577
Name [?]:
None
SMILES [?]:
CCOC(=O)C1C2C(c3ccccc3O2)c4cc(ccc4N1)Cl
InChi [?]:
InChI=1/C18H16ClNO3/c1-2-22-18(21)16-17-15(11-5-3-4-6-14(11)23-17)12-9-10(19)7-8-13(12)20-16/h3-9,15-17,20H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,12,10,13,19,20,17,18,9,16,21,14,8,6,7,4,23,22,5,3,15/rA:23cCCOCOCCCCCCCCCOCCCCCCNCl/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;d10;s11;d12;d9s13;s7s14;s8;s16;d17;s18;d19;d16s20;s6s21;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16ClNO3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.69776 |
Area: | 509.553 |
Solvation: | -3.04105 |
Coulombic: | -41.2933 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 329.777 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.6 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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