Chemical ID: 6889679

COc1ccc(cc1OC)C2C3=C(CCCC3=O)Nc4n2nnn4
Chemical ID:
6889679
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)C2C3=C(CCCC3=O)Nc4n2nnn4
InChi [?]:
InChI=1/C16H17N5O3/c1-23-12-7-6-9(8-13(12)24-2)15-14-10(4-3-5-11(14)22)17-16-18-19-20-21(15)16/h6-8,15H,3-5H2,1-2H3,(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,10,15,14,16,5,4,7,6,13,17,3,8,12,11,20,19,24,23,22,21,18,2,9/rA:24cCOCCCCCCOCCCCCCCCONCNNNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;s14;s15;s12s16;d17;s13;s19;s11s20;s21;d22;d20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H17N5O3
All Atoms:41
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:6.30272
Area:488.576
Solvation:-5.91168
Coulombic:-38.4116
Bond Count [?]
All:27
Single:20
Double:7
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:327.338
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:0.37
LogP (Chemaxon):0.97

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Descriptor Annotations

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