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Chemical ID: 5930180
Chemical ID:
5930180
Name [?]:
[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 4-tert-butylbenzoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc(cc2)c3c(n4ccccc4n3)NC5CCCCC5
InChi [?]:
InChI=1/C30H33N3O2/c1-30(2,3)23-16-12-22(13-17-23)29(34)35-25-18-14-21(15-19-25)27-28(31-24-9-5-4-6-10-24)33-20-8-7-11-26(33)32-27/h7-8,11-20,24,31H,4-6,9-10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,33,32,34,25,24,31,35,26,7,9,16,18,6,10,15,19,23,17,8,5,30,14,27,20,21,11,2,29,28,22,12,13/E:(1,2,3)(5,6)(9,10)(12,13)(14,15)(16,17)(18,19)/rA:35nCCCCCCCCCCCOOCCCCCCCCNCCCCCNNCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;d20;s21;s22;d23;s24;d25;s22s26;s20d27;s21;s29;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H33N3O2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.5886 |
Area: | 718.111 |
Solvation: | -2.36422 |
Coulombic: | -47.6353 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 467.602 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 8.23 |
LogP (Chemaxon): | 7.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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