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Chemical ID: 5327307
Chemical ID:
5327307
Name [?]:
None
SMILES [?]:
c1cc2c(cc1NC(=N)N)c3c([nH]2)C4C56CCN(C(C5(C3)O)Cc7c6c(c(cc7)O)O4)CC8CC8
InChi [?]:
InChI=1/C27H29N5O3/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)
InChi Info:
AuxInfo=1/1/N:34,35,29,1,2,28,16,17,23,5,21,32,33,24,6,4,11,3,27,19,25,12,26,14,8,15,20,9,10,7,13,18,30,22,31/E:(1,2)(28,29)/rA:35cCCCCCCNCNNCCNCCCCNCCCOCCCCCCCOOCCCC/rB:s1;d2;s3;d4;d1s5;s6;s7;w8;s8;s4;d11;s3s12;s12;s14;s15;s16;s17;s18;s15s19;s11s20;s20;s19;s23;s15s24;d25;s26;d27;d24s28;s27;s14s26;s18;s32;s33;s33s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29N5O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 9.97666 |
Area: | 647.452 |
Solvation: | -6.20964 |
Coulombic: | -95.371 |
Bond Count [?]
All: | 42 |
Single: | 34 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 471.551 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 7 |
XLogP: | 1.65 |
LogP (Chemaxon): | 2.24 |
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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