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Chemical ID: 7580913
Chemical ID:
7580913
Name [?]:
None
SMILES [?]:
CN1CC(C=C2C1Cc3c[nH]c4c3c2ccc4)CSc5ccccn5
InChi [?]:
InChI=1/C21H21N3S/c1-24-12-14(13-25-20-7-2-3-8-22-20)9-17-16-5-4-6-18-21(16)15(11-23-18)10-19(17)24/h2-9,11,14,19,23H,10,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,23,16,15,17,21,24,5,8,10,3,18,4,9,14,6,12,7,20,13,25,11,2,19/rA:25cCNCCCCCCCCNCCCCCCCSCCCCCN/rB:s1;s2;s3;s4;d5;s2s6;s7;s8;d9;s10;s11;s9s12;s6d13;s14;d15;d12s16;s4;s18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3S |
All Atoms: | 46 |
Heavy Atoms: | 25 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.1063 |
Area: | 532.399 |
Solvation: | -2.20364 |
Coulombic: | -23.5909 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.36 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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