Chemical ID: 6843740

C=C1C(C(n2c(ncn2)N1)c3cccc(c3)OCc4ccccc4)C(=O)N
Chemical ID:
6843740
Name [?]:
2-(3-benzyloxyphenyl)-4-methylene-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(ncn2)N1)c3cccc(c3)OCc4ccccc4)C(=O)N
InChi [?]:
InChI=1/C20H19N5O2/c1-13-17(19(21)26)18(25-20(24-13)22-12-23-25)15-8-5-9-16(10-15)27-11-14-6-3-2-4-7-14/h2-10,12,17-18H,1,11H2,(H2,21,26)(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,13,20,24,12,14,16,18,8,2,19,11,15,3,4,25,6,27,7,9,10,5,26,17/E:(3,4)(6,7)/rA:27cCCCCNCNCNNCCCCCCOCCCCCCCCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s2s6;s4;s11;d12;s13;d14;d11s15;s15;s17;s18;s19;d20;s21;d22;d19s23;s3;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19N5O2
All Atoms:46
Heavy Atoms:27
Chiral Atoms:2
ZAP Information [?]
Total:9.48058
Area:565.278
Solvation:-4.65137
Coulombic:-57.3372
Bond Count [?]
All:30
Single:20
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:361.397
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:2.44
LogP (Chemaxon):1.86

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