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Chemical ID: 4554335
Chemical ID:
4554335
Name [?]:
None
SMILES [?]:
C=CCN1C(=O)C2Cc3c4ccccc4[nH]c3C(N2C1=S)c5ccc6c(c5)OCO6
InChi [?]:
InChI=1/C23H19N3O3S/c1-2-9-25-22(27)17-11-15-14-5-3-4-6-16(14)24-20(15)21(26(17)23(25)30)13-7-8-18-19(10-13)29-12-28-18/h2-8,10,17,21,24H,1,9,11-12H2
InChi Info:
AuxInfo=1/0/N:1,2,12,13,11,14,23,24,3,27,8,29,22,10,9,15,7,25,26,17,18,5,20,16,4,19,6,30,28,21/rA:30cCCCNCOCCCCCCCCCNCCNCSCCCCCCOCO/rB:d1;s2;s3;s4;d5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;d9s16;s17;s7s18;s4s19;d20;s18;s22;d23;s24;d25;d22s26;s26;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19N3O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.068 |
Area: | 599.43 |
Solvation: | -3.91775 |
Coulombic: | -55.1019 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 417.481 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.59 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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