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Chemical ID: 4812863
Chemical ID:
4812863
Name [?]:
4-amino-2-(1-cyclohex-2-enyl)-9-(phenylsulfanylmethyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,6,9-triene-3-carbonitrile
SMILES [?]:
c1ccc(cc1)SCc2c3c(n[nH]2)OC(=C(C3C4CCCC=C4)C#N)N
InChi [?]:
InChI=1/C20H20N4OS/c21-11-15-17(13-7-3-1-4-8-13)18-16(23-24-20(18)25-19(15)22)12-26-14-9-5-2-6-10-14/h2-3,5-7,9-10,13,17H,1,4,8,12,22H2,(H,23,24)
InChi Info:
AuxInfo=1/1/N:21,1,22,20,2,6,23,19,3,5,24,8,18,4,16,9,17,10,15,11,25,26,13,12,14,7/E:(5,6)(9,10)/rA:26cCCCCCCSCCCCNNOCCCCCCCCCCNN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s9s12;s11;s14;d15;s10s16;s17;s18;s19;s20;s21;s18d22;s16;t24;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N4OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.15 |
Area: | 530.957 |
Solvation: | -3.12393 |
Coulombic: | -40.7702 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 364.465 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.18 |
LogP (Chemaxon): | 4.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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