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Chemical ID: 6918049
Chemical ID:
6918049
Name [?]:
None
SMILES [?]:
CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)O
InChi [?]:
InChI=1/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,33,12,22,11,21,13,23,10,20,5,31,14,24,26,4,9,19,6,25,15,27,16,17,3,28,2,32,30,8,18,34,29,7/rA:34cCCCCCCONCCCCCCCCCNCCCCCCCCCCONCNCO/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s9;d10;s11;d12;d9s13;s14;s8s15;d16;s2s17;s18;s19;d20;s21;d22;d19s23;s17s24;d25;d15s26;s27;d28;s28;s26s30;s4;s32;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H24N4O3 |
All Atoms: | 58 |
Heavy Atoms: | 34 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 10.0708 |
Area: | 574.144 |
Solvation: | -4.28282 |
Coulombic: | -70.4183 |
Bond Count [?]
All: | 41 |
Single: | 31 |
Double: | 10 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 452.505 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 4.66 |
LogP (Chemaxon): | 5.09 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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